Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 970C666H5W
EPA CompTox DTXSID3029364

Structure

InChI Key CYMPUOGZUXAIMY-UHFFFAOYSA-N
Smiles COc1cc(C)c(Nc2ccccc2)cc1
InChI
InChI=1S/C14H15NO/c1-11-10-13(16-2)8-9-14(11)15-12-6-4-3-5-7-12/h3-10,15H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N1O1
Molecular Weight 213.12
AlogP 3.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 21.26
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 41317-15-1
NORMAN SUSDAT
FDA SRS 970C666H5W
PubChem 162461
ChemSpider 22489.0