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 CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C#N)=C(C)N2

InChI

InChI=1S/C21H20N4O2/c1-5-27-21-19-18(15-7-6-14(9-22)8-17(15)26-4)16(10-23)13(3)25-20(19)12(2)11-24-21/h6-8,11,18,25H,5H2,1-4H3/t18-/m1/s1

InChIKey YWJJBRLFZBLSNJ-GOSISDBHSA-N

Molecular Weight

360.42