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 COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1

InChI InChI=1S/C16H12N4O3/c1-23-11-8-6-10(7-9-11)14-15(21)19-13-5-3-2-4-12(13)17-16(22)20(19)18-14/h2-9H,1H3,(H,17,22)

InChIKey PKJGSRHYDOGGLB-UHFFFAOYSA-N

Molecular Weight

308.3