Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066577

Structure

InChI Key USXUIUWGIGFKRR-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4)c2C3=O)cc1
InChI
InChI=1S/C28H22N2O4/c1-15-3-7-17(8-4-15)29-19-11-13-21(31)25-23(19)27(33)26-22(32)14-12-20(24(26)28(25)34)30-18-9-5-16(2)6-10-18/h3-14,29-32H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N2O4
Molecular Weight 450.16
AlogP 5.98
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 98.66
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 20241-75-2
NORMAN SUSDAT
PubChem 72741
ChemSpider 65580.0