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 CC(O)CN(C)c1nc2cc(-c3ccccc3)nnc2c2ccccc12

InChI

InChI=1S/C21H20N4O/c1-14(26)13-25(2)21-17-11-7-6-10-16(17)20-19(22-21)12-18(23-24-20)15-8-4-3-5-9-15/h3-12,14,26H,13H2,1-2H3

InChIKey OKKPPAJEVLEIKD-UHFFFAOYSA-N

Molecular Weight

344.42