Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066170

Structure

InChI Key STQPCKPKAIRSEL-UHFFFAOYSA-N
Smiles NC(=O)c1c(cccc1)C#N
InChI
InChI=1S/C8H6N2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N2O1
Molecular Weight 146.05
AlogP 1.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 67.87
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 17174-98-0
NORMAN SUSDAT
PubChem 72883
ChemSpider 65715.0