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Chemical Property Calculator
Calculate molecular descriptors, physicochemical properties, and drug-likeness metrics from a chemical name, SMILES string or InChI.
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What this tool can calculate
- Calculate molecular weight and exact mass
- Calculate LogP (cLogP) of a compound
- Calculate TPSA (topological polar surface area)
- Count hydrogen bond donors and acceptors
- Count rotatable bonds and rings (aromatic, aliphatic, heterocycles)
- Calculate fraction sp3 (carbon saturation)
- Count stereocenters (defined and undefined)
- Evaluate Lipinski Rule of Five drug-likeness
- Look up PubChem CID, IUPAC name, synonyms, and CAS numbers
- Accept SMILES strings, chemical names, or InChI as input
- Render 2D molecular structure images