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 O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1

InChI

InChI=1S/C17H18N4O2/c22-17-15(16-20-12-3-1-2-4-13(12)21-16)14(5-8-18-17)19-11-6-9-23-10-7-11/h1-5,8,11H,6-7,9-10H2,(H,20,21)(H2,18,19,22)

InChIKey HBRHDDZHTWVOFL-UHFFFAOYSA-N

Molecular Weight

310.36