Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W46FEU5446
EPA CompTox DTXSID00156935

Structure

InChI Key UFFVWIGGYXLXPC-UHFFFAOYSA-N
Smiles O=C1C=CC(=O)N1c1c(cccc1)N1C(=O)C=CC1=O
InChI
InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10(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 13118-04-2
NORMAN SUSDAT
FDA SRS W46FEU5446
PubChem 83156
ChemSpider 75024.0