Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8NX73KU7CZ
EPA CompTox DTXSID9066627

Structure

InChI Key QXAMGWKESXGGNV-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc2ccc(=O)oc2c1
InChI
InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N1O2
Molecular Weight 217.11
AlogP 2.64
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 33.45
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20571-42-0
NORMAN SUSDAT
FDA SRS 8NX73KU7CZ
PubChem 88598
ChemSpider 79937.0