Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2HQB24UJ25
EPA CompTox DTXSID10181490

Structure

InChI Key WAVNYPVYNSIHNC-UHFFFAOYSA-N
Smiles N#CC(=Cc1ccccc1)C#N
InChI
InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6N2
Molecular Weight 154.05
AlogP 2.12
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 47.58
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2700-22-3
NORMAN SUSDAT
FDA SRS 2HQB24UJ25
PubChem 17608
ChemSpider 16648.0