Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072451

Structure

InChI Key NILBWBQAUNENGK-UHFFFAOYSA-N
Smiles Oc1ccc(Nc2ccccc2)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O
InChI
InChI=1S/C26H18N2O4/c29-19-13-11-17(27-15-7-3-1-4-8-15)21-23(19)26(32)24-20(30)14-12-18(22(24)25(21)31)28-16-9-5-2-6-10-16/h1-14,27-30H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18N2O4
Molecular Weight 422.13
AlogP 5.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 98.66
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 71873-61-5
NORMAN SUSDAT
PubChem 166213
ChemSpider 145548.0