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Free Chemistry Tools, Converters and Calculators

Practical chemistry utilities for everyday lab work, learning, and structure workflows. Draw chemical structures online, open the chemical reaction drawer, convert XYZ to SMILES, browse name to structure, formula to structure, spectroscopy tools, mass spectrum predictor, XYZ/Gaussian to 2D structure, structure to SMILES, SMILES, IUPAC, InChI, CAS, PDB, PDBQT, MOL, SDF, and MOL2 converters plus pH, pKa, percent yield, grams to moles, molecular weight, Lipinski, druglikeness, LogP, TPSA, Lewis structure, periodic table, TLC, equation, and 3D structure tools.

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SMILES to Structure

Convert SMILES strings to 2D structures and export image files.

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Structure to SMILES

Draw a molecule in the 2D editor and copy the realtime SMILES output.

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Chemical Reaction Drawer

Draw reaction schemes online with reactants, products, arrows, reagents, conditions, and editable examples.

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Name to Structure

Resolve compound names to a structure image, SMILES, formula, molecular weight, and PubChem CID.

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Molecular Formula to Structure

Search PubChem by formula and compare candidate structures, names, CIDs, and SMILES.

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SMILES to 3D Structure

Render molecules in 3D and download common chemistry and model formats.

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XYZ / Gaussian to 2D Structure

Paste or upload XYZ and Gaussian coordinate files, infer bonds, and export a 2D structure image.

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XYZ to SMILES

Paste or upload an XYZ coordinate file, infer likely bonds, review the editable structure, and copy best-effort SMILES.

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Protein Viewer

Load proteins by PDB ID or file using 3Dmol.js with style and export controls.

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MOL to SMILES Converter

Convert MOL/SDF structure blocks to SMILES in a dedicated converter page.

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SMILES to PDB Converter

Convert a SMILES string to downloadable PDB for protein/model pipelines.

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SMILES to PDBQT Converter

Generate docking-friendly PDBQT text from SMILES for AutoDock-style workflows.

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PDB to PDBQT Converter

Convert PDB structures into PDBQT format in a dedicated browser tool page.

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SMILES to InChI Converter

Generate standard InChI identifiers from SMILES strings.

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SMILES to InChIKey Converter

Convert SMILES to compact InChIKey format for indexing.

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InChI to SMILES Converter

Convert InChI strings from literature and databases to SMILES.

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InChIKey to SMILES Converter

Resolve InChIKey identifiers to canonical SMILES via API.

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SMILES to MOL Converter

Convert SMILES strings into MOL files for compatibility workflows.

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SMILES to SDF Converter

Generate SDF output from SMILES for datasets and screening.

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PDB to SMILES Converter

Convert ligand PDB blocks to SMILES in a best-effort workflow.

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IUPAC Name to SMILES Converter

Convert chemical names to SMILES for structure workflows.

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SMILES to IUPAC Name Converter

Convert SMILES strings into IUPAC names for reporting.

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MOL2 to SMILES Converter

Convert MOL2 ligand blocks to SMILES format.

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CID to SMILES Converter

Resolve PubChem CID values to canonical SMILES identifiers.

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CAS Number to SMILES Converter

Resolve CAS Registry Numbers to SMILES, IUPAC name, formula, molecular weight, and CID.

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CAS Number to Structure

Look up a CAS number and view the matching 2D chemical structure with metadata.

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SMILES to MOL2 Converter

Convert SMILES into MOL2 format for docking and med-chem workflows.

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SDF to InChI Converter

Convert SDF or MOL blocks into standard InChI identifiers.

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SDF to InChIKey Converter

Convert SDF or MOL blocks into compact InChIKey strings.

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InChI to InChIKey Converter

Generate compact InChIKeys from full InChI strings.

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InChIKey to InChI Converter

Resolve InChIKey values to full InChI via public chemistry endpoints.

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MOL to InChI Converter

Convert MOL or SDF structure blocks to standard InChI.

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MOL to InChIKey Converter

Convert MOL or SDF blocks to compact InChIKey identifiers.

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Solution Prep Calculator

Calculate exact solute amount needed for target molarity and solution volume.

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Dilution Calculator

Use C1V1=C2V2 workflow for quick dilution planning in dedicated page format.

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Molarity Calculator

Compute molarity from mass, molecular weight, and final volume.

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Limiting Reagent Calculator

Find the limiting reactant, excess reagent, leftover amounts, and theoretical yield.

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Grams to Moles Calculator

Convert grams to moles or moles to grams using molar mass from a chemical formula.

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Percent Yield Calculator

Calculate percent yield, actual yield, or theoretical yield with common unit support.

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Molecular Weight Calculator

Calculate molar mass, element breakdown, and percent composition from a formula.

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SMILES to Molecular Formula

Convert a SMILES string to formula with molecular weight and PubChem metadata.

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SMILES to Molecular Weight

Calculate molecular weight from SMILES and show formula and compound metadata.

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Exact Mass Calculator

Calculate monoisotopic exact mass from a chemical formula for MS workflows.

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Mass Spectrum Predictor

Predict isotope pattern peaks, monoisotopic mass, average mass, and molecular ion region.

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Lipinski Rule Calculator

Check Rule of Five properties from SMILES or compound name: MW, LogP, HBD, and HBA.

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Druglikeness Calculator

Calculate a simple Lipinski plus Veber-style druglikeness guideline score.

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LogP Calculator

Retrieve PubChem XLogP from SMILES or compound name for hydrophobicity checks.

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TPSA Calculator

Calculate topological polar surface area from SMILES or compound name.

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pH Calculator

Calculate pH, pOH, concentrations, strong acid/base pH, buffer pH, and pKa.

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pKa Calculator

Calculate pKa from pH, pH from pKa, or Henderson-Hasselbalch buffer ratios.

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Lewis Structure Generator

Generate Lewis dot structures from formula and charge with SVG download.

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Molality Calculator

Compute molality from solute amount and solvent mass.

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