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 Cc1cc(-c2nnc3sc(-c4ccccc4Br)nn23)[nH]n1

InChI InChI=1S/C13H9BrN6S/c1-7-6-10(16-15-7)11-17-18-13-20(11)19-12(21-13)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,16)

InChIKey XSTHTUXWDAZIDE-UHFFFAOYSA-N

Molecular Weight

361.23