Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068453

Structure

InChI Key FBGVWUGZXVWYLN-UHFFFAOYSA-N
Smiles CCCCc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C31H26N2O3/c1-2-3-9-20-14-16-22(17-15-20)32-25-18-19-26(33-31(36)21-10-5-4-6-11-21)28-27(25)29(34)23-12-7-8-13-24(23)30(28)35/h4-8,10-19,32H,2-3,9H2,1H3,(H,33,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N2O3
Molecular Weight 474.19
AlogP 7.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 78.76
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 43096-12-4
NORMAN SUSDAT
PubChem 170733
ChemSpider 149267.0