Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069256

Structure

InChI Key FSQRTGQUTVRMNV-UHFFFAOYSA-N
Smiles Nc1ccc(Nc2ccc(cc2)C(=O)O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C21H14N2O4/c22-15-9-10-16(23-12-7-5-11(6-8-12)21(26)27)18-17(15)19(24)13-3-1-2-4-14(13)20(18)25/h1-10,23H,22H2,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14N2O4
Molecular Weight 358.1
AlogP 3.49
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 109.49
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 58473-41-9
NORMAN SUSDAT
PubChem 94069
ChemSpider 84894.0