Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071593

Structure

InChI Key DDWVBJNBOANWJV-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2c(cccc2)C3=O)c(C)c1
InChI
InChI=1S/C31H28N2O2/c1-17-10-11-24(19(3)14-17)32-25-12-13-26(33-29-20(4)15-18(2)16-21(29)5)28-27(25)30(34)22-8-6-7-9-23(22)31(28)35/h6-16,32-33H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H28N2O2
Molecular Weight 460.22
AlogP 7.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 68516-76-7
NORMAN SUSDAT
PubChem 110431
ChemSpider 99132.0