Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S5RKG3HX5A
EPA CompTox DTXSID20176554

Structure

InChI Key SGIBOXBBPQRZDM-UHFFFAOYSA-N
Smiles O=CC1CCN(Cc2ccccc2)CC1
InChI
InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N1O1
Molecular Weight 203.13
AlogP 2.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22065-85-6
NORMAN SUSDAT
FDA SRS S5RKG3HX5A
PubChem 89584
ChemSpider 63468.0