Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8391XON0MF
EPA CompTox DTXSID4073255

Structure

InChI Key JYMNQRQQBJIMCV-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C#N
InChI
InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N2
Molecular Weight 146.08
AlogP 1.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 27.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1197-19-9
NORMAN SUSDAT
FDA SRS 8391XON0MF
PubChem 70967
ChemSpider 64128.0