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 O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cncnc1

InChI InChI=1S/C17H10BrN3O2/c18-14-5-4-13-15-11(14)2-1-3-12(15)16(22)21(17(13)23)8-10-6-19-9-20-7-10/h1-7,9H,8H2

InChIKey ILWDBIBOFLZZST-UHFFFAOYSA-N

Molecular Weight

368.19