Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60452844

Structure

InChI Key NAEJIUKUFIHRKT-UHFFFAOYSA-N
Smiles CC(C)(c1cc2c(OCN(C2)c2ccccc2)cc1)c1cc2c(OCN(C2)c2ccccc2)cc1
InChI
InChI=1S/C31H30N2O2/c1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28/h3-18H,19-22H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30N2O2
Molecular Weight 462.23
AlogP 6.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 24.94
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 154505-70-1
NORMAN SUSDAT
PubChem 11037911
ChemSpider 9213085.0