Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3072664

Structure

InChI Key YTSKNVPWUIOPIL-UHFFFAOYSA-N
Smiles CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C33H31NO2/c1-2-3-4-5-6-7-25-8-12-27(13-9-25)29-16-18-31(19-17-29)33(35)36-32-22-20-30(21-23-32)28-14-10-26(24-34)11-15-28/h8-23H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H31N1O2
Molecular Weight 473.24
AlogP 8.62
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 50.09
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 72928-30-4
NORMAN SUSDAT
PubChem 175303
ChemSpider 152776.0