Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40166477

Structure

InChI Key YHYLDEVWYOFIJK-UHFFFAOYSA-N
Smiles N#Cc1cc2c([nH]cc2)cc1
InChI
InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6N2
Molecular Weight 142.05
AlogP 2.04
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 39.58
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15861-24-2
NORMAN SUSDAT
PubChem 27513
ChemSpider 25604.0