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 CCN(CC)C/C=C/C(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1

InChI

InChI=1S/C26H31N7O3/c1-5-31(6-2)11-7-8-23(34)32-15-19(16-32)33-26-24(25(27)28-17-29-26)22(30-33)10-9-18-12-20(35-3)14-21(13-18)36-4/h7-8,12-14,17,19H,5-6,11,15-16H2,1-4H3,(H2,27,28,29)/b8-7+

InChIKey UJFBAHIADKKHCM-BQYQJAHWSA-N

Molecular Weight

489.58

Search this InChIKey in ChEMBL →