Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30189695

Structure

InChI Key SJZKULRDWHPHGG-UHFFFAOYSA-N
Smiles O=C1CCN(Cc2ccccc2)CC1
InChI
InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O1
Molecular Weight 189.12
AlogP 1.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3612-20-2
NORMAN SUSDAT
PubChem 19220
ChemSpider 18137.0