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 CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4

InChI

InChI=1S/C22H18N2O6/c1-2-22(27)7-19(25)28-9-13-14(22)5-16-20-12(8-24(16)21(13)26)3-11-4-17-18(30-10-29-17)6-15(11)23-20/h3-6,27H,2,7-10H2,1H3

InChIKey MWDHYRWFFNTLOV-UHFFFAOYSA-N

Molecular Weight

406.39