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 COc1cccc(-c2nc(Nc3cccc(C#N)c3)c3cccnc3n2)c1

InChI

InChI=1S/C21H15N5O/c1-27-17-8-3-6-15(12-17)19-25-20-18(9-4-10-23-20)21(26-19)24-16-7-2-5-14(11-16)13-22/h2-12H,1H3,(H,23,24,25,26)

InChIKey RWITWHYNDWFZMS-UHFFFAOYSA-N

Molecular Weight

353.39