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 CC1(n2cnc3c(N)ncnc32)CCCCC1

InChI InChI=1S/C12H17N5/c1-12(5-3-2-4-6-12)17-8-16-9-10(13)14-7-15-11(9)17/h7-8H,2-6H2,1H3,(H2,13,14,15)

InChIKey ICZVRZMFLNKJDY-UHFFFAOYSA-N

Molecular Weight

231.3