Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 225EE8Y25E
EPA CompTox DTXSID50240131

Structure

InChI Key YUTGHDCQYGHVNW-UHFFFAOYSA-N
Smiles Nc1cc(Oc2ccccc2)c(O)c2c1C(=O)c1ccccc1C2=O
InChI
InChI=1S/C20H13NO4/c21-14-10-15(25-11-6-2-1-3-7-11)20(24)17-16(14)18(22)12-8-4-5-9-13(12)19(17)23/h1-10,24H,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O4
Molecular Weight 331.08
AlogP 3.54
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.62
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 93982-34-4
NORMAN SUSDAT
FDA SRS 225EE8Y25E
PubChem 13906822
ChemSpider 21166404.0