Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070798

Structure

InChI Key DAPGHBPTUCXSRG-UHFFFAOYSA-N
Smiles CC(=O)Nc1ccc(Nc2ccc(O)c3c2C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C22H16N2O4/c1-12(25)23-13-6-8-14(9-7-13)24-17-10-11-18(26)20-19(17)21(27)15-4-2-3-5-16(15)22(20)28/h2-11,24,26H,1H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16N2O4
Molecular Weight 372.11
AlogP 4.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 98.99
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 67905-17-3
NORMAN SUSDAT
PubChem 106025
ChemSpider 95519.0