Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES COC(=O)c1cccc(C(=O)/C(=C\N(C)C)Oc2ccc(C#N)cc2)c1

InChI InChI=1S/C20H18N2O4/c1-22(2)13-18(26-17-9-7-14(12-21)8-10-17)19(23)15-5-4-6-16(11-15)20(24)25-3/h4-11,13H,1-3H3/b18-13+

InChIKey XSTZETQRAREPAA-QGOAFFKASA-N

Molecular Weight

350.37