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 CCNCCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12

InChI

InChI=1S/C22H21N5/c1-2-24-12-13-25-21-14-17(16-8-4-3-5-9-16)18(15-23)22-26-19-10-6-7-11-20(19)27(21)22/h3-11,14,24-25H,2,12-13H2,1H3

InChIKey PNFYEFDDDPJGPO-UHFFFAOYSA-N

Molecular Weight

355.45