Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BEC7P1E6J1
EPA CompTox DTXSID70186446

Structure

InChI Key AQGZJQNZNONGKY-UHFFFAOYSA-N
Smiles O=C1C=CC(=O)N1c1ccc(cc1)N1C(=O)C=CC1=O
InChI
InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8N2O4
Molecular Weight 268.05
AlogP 0.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 74.76
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 3278-31-7
NORMAN SUSDAT
FDA SRS BEC7P1E6J1
PubChem 76765
ChemSpider 69221.0