Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9052422

Structure

InChI Key GZMGSIZLVIFVKF-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=CC=CC1N=CC2CCC(=CC2C)C
InChI
InChI=1/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13-14H,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO2
Molecular Weight 271.16
AlogP 4.17
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 38.66
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 68845-02-3
NORMAN SUSDAT
PubChem 111378