Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00967028

Structure

InChI Key UDQCRUSSQAXPJY-UHFFFAOYSA-N
Smiles OCC(N)CC1=CNC=2C=CC=CC21
InChI
InChI=1/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N2O
Molecular Weight 190.11
AlogP 1.03
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 62.04
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 526-53-4
NORMAN SUSDAT
PubChem 10684