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 CCc1[nH]c(O)nc1C(=O)c1ccc(-n2ccnc2C)cc1

InChI InChI=1S/C16H16N4O2/c1-3-13-14(19-16(22)18-13)15(21)11-4-6-12(7-5-11)20-9-8-17-10(20)2/h4-9H,3H2,1-2H3,(H2,18,19,22)

InChIKey XFOHEDONFCZBOG-UHFFFAOYSA-N

Molecular Weight

296.33