Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7NKF2BF3YM
EPA CompTox DTXSID9068326

Structure

InChI Key YGLYYWZISFBCPU-UHFFFAOYSA-N
Smiles CCOc1cc(C)c(Nc2ccccc2)cc1
InChI
InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N1O1
Molecular Weight 227.13
AlogP 4.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 21.26
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 41570-56-3
NORMAN SUSDAT
FDA SRS 7NKF2BF3YM
PubChem 170534
ChemSpider 149097.0