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 Cn1c2ccccc2n2c(=O)c(-c3ccc(O)c(O)c3)nnc12

InChI InChI=1S/C16H12N4O3/c1-19-10-4-2-3-5-11(10)20-15(23)14(17-18-16(19)20)9-6-7-12(21)13(22)8-9/h2-8,21-22H,1H3

InChIKey FZHJXFFCKSTXAS-UHFFFAOYSA-N

Molecular Weight

308.3