Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QG4HKZ6WYA
EPA CompTox DTXSID6058847

Structure

InChI Key PXNNPGGYHAWDJW-UHFFFAOYSA-N
Smiles Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C21H14N2O3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,22H2,(H,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14N2O3
Molecular Weight 342.1
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 92.75
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 81-46-9
NORMAN SUSDAT
FDA SRS QG4HKZ6WYA
PubChem 66479
ChemSpider 59850.0