Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70182928

Structure

InChI Key HZICBKDUOSCVSH-UHFFFAOYSA-N
Smiles C1CCc2c(C1)[nH]nc2c1ccccc1
InChI
InChI=1S/C13H14N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-3,6-7H,4-5,8-9H2,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2
Molecular Weight 198.12
AlogP 2.96
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 28.68
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 28748-99-4
NORMAN SUSDAT
PubChem 120034
ChemSpider 107160.0