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(F)cc1-c1cc(NC(=O)Cc2ccncc2)ncn1

InChI

InChI=1S/C18H15FN4O2/c1-25-16-3-2-13(19)9-14(16)15-10-17(22-11-21-15)23-18(24)8-12-4-6-20-7-5-12/h2-7,9-11H,8H2,1H3,(H,21,22,23,24)

InChIKey ATJVINUVBZGFIF-UHFFFAOYSA-N

Molecular Weight

338.34