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 Br.CC1(C)N=C(N)N=C(N)N1OCCSc1ccc(Cl)cc1

InChI

InChI=1S/C13H18ClN5OS.BrH/c1-13(2)18-11(15)17-12(16)19(13)20-7-8-21-10-5-3-9(14)4-6-10;/h3-6H,7-8H2,1-2H3,(H4,15,16,17,18);1H

InChIKey BZFOMLWDRGQBKN-UHFFFAOYSA-N

Molecular Weight

408.75