Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S68Q4G65LC
EPA CompTox DTXSID20233898

Structure

InChI Key RSMQZCBRDKTDEH-UHFFFAOYSA-N
Smiles COc1ccc(Nc2cc(C)c(OC)cc2)cc1
InChI
InChI=1S/C15H17NO2/c1-11-10-13(6-9-15(11)18-3)16-12-4-7-14(17-2)8-5-12/h4-10,16H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N1O2
Molecular Weight 243.13
AlogP 3.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 30.49
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84837-24-1
NORMAN SUSDAT
FDA SRS S68Q4G65LC
PubChem 3020163
ChemSpider 2287136.0