Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068314

Structure

InChI Key NGFQLLYOAHLAJX-UHFFFAOYSA-N
Smiles CN1C(=C)C(C)(C)c2cccnc12
InChI
InChI=1S/C11H14N2/c1-8-11(2,3)9-6-5-7-12-10(9)13(8)4/h5-7H,1H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N2
Molecular Weight 174.12
AlogP 2.32
Hydrogen Bond Acceptor 2.0
Polar Surface Area 16.13
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41450-85-5
NORMAN SUSDAT
PubChem 170513
ChemSpider 149082.0