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 COc1ccccc1Nc1nc(-c2cnc3ccccn23)cs1

InChI InChI=1S/C17H14N4OS/c1-22-15-7-3-2-6-12(15)19-17-20-13(11-23-17)14-10-18-16-8-4-5-9-21(14)16/h2-11H,1H3,(H,19,20)

InChIKey XRKBXMDFJSWCQP-UHFFFAOYSA-N

Molecular Weight

322.39