Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5069257

Structure

InChI Key HWSFYZXHGYNGMS-UHFFFAOYSA-N
Smiles Nc1ccc(Nc2cccc(c2)C(=O)O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C21H14N2O4/c22-15-8-9-16(23-12-5-3-4-11(10-12)21(26)27)18-17(15)19(24)13-6-1-2-7-14(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 58473-42-0
NORMAN SUSDAT
PubChem 94070
ChemSpider 84895.0