Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5D5R2K46S2
EPA CompTox DTXSID10181152

Structure

InChI Key IRIZGAMYKHTLKS-UHFFFAOYSA-N
Smiles CN1CCN(CC1)c1ccc(cc1)C(=O)C
InChI
InChI=1S/C13H18N2O/c1-11(16)12-3-5-13(6-4-12)15-9-7-14(2)8-10-15/h3-6H,7-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N2O1
Molecular Weight 218.14
AlogP 1.64
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 23.55
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 26586-55-0
NORMAN SUSDAT
FDA SRS 5D5R2K46S2
PubChem 33551
ChemSpider 30952.0