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 COc1c(C(=O)C2=CN3OC(C)=NC3N=C2)c(O)c(OC)c2occc12

InChI InChI=1S/C17H15N3O6/c1-8-19-17-18-6-9(7-20(17)26-8)12(21)11-13(22)16(24-3)15-10(4-5-25-15)14(11)23-2/h4-7,17,22H,1-3H3

InChIKey XZOJINOJOBVKGC-UHFFFAOYSA-N

Molecular Weight

357.32