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 Oc1ccc(C(Cn2cnnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1

InChI

InChI=1S/C23H19N3O3/c27-19-7-1-16(2-8-19)22(13-26-14-24-25-15-26)23(17-3-9-20(28)10-4-17)18-5-11-21(29)12-6-18/h1-12,14-15,27-29H,13H2

InChIKey ISHXLXBGWXDLTG-UHFFFAOYSA-N

Molecular Weight

385.42