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 COc1cc(-c2[nH]c3cc(C4CCNCC4)sc3c2C(C)C)cn2ncnc12

InChI

InChI=1S/C21H25N5OS/c1-12(2)18-19(14-8-16(27-3)21-23-11-24-26(21)10-14)25-15-9-17(28-20(15)18)13-4-6-22-7-5-13/h8-13,22,25H,4-7H2,1-3H3

InChIKey XVZRMRXEPVVMFR-UHFFFAOYSA-N

Molecular Weight

395.53