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 CCN(C)c1nc2cc(-c3ccccc3)nnc2c2ccccc12

InChI InChI=1S/C20H18N4/c1-3-24(2)20-16-12-8-7-11-15(16)19-18(21-20)13-17(22-23-19)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3

InChIKey CXPLOPJUAUESAD-UHFFFAOYSA-N

Molecular Weight

314.39