Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80396837

Structure

InChI Key CEUFGDDOMXCXFW-UHFFFAOYSA-N
Smiles C1=CC(=C2C=CNC2=C1)C#N
InChI
InChI=1S/C9H6N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/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 16136-52-0
NORMAN SUSDAT
PubChem 3817602
ChemSpider 507117.0