Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071336

Structure

InChI Key CKAHGQQRLOXOEF-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2ccc(Nc3ccc(C)cc3C)c3c2C(=O)c2c(cccc2)C3=O)c(C)c1
InChI
InChI=1S/C30H26N2O2/c1-17-9-11-23(19(3)15-17)31-25-13-14-26(32-24-12-10-18(2)16-20(24)4)28-27(25)29(33)21-7-5-6-8-22(21)30(28)34/h5-16,31-32H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N2O2
Molecular Weight 446.2
AlogP 7.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 68239-77-0
NORMAN SUSDAT
PubChem 109923
ChemSpider 98745.0