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 CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCO

InChI

InChI=1S/C17H24N4O2/c1-3-12-7-11(8-13(4-2)15(12)23-6-5-22)9-14-10-20-17(19)21-16(14)18/h7-8,10,22H,3-6,9H2,1-2H3,(H4,18,19,20,21)

InChIKey BYXCQNJHVKWSGB-UHFFFAOYSA-N

Molecular Weight

316.41