Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70618752

Structure

InChI Key ALJPGKSDBZFNBR-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl
InChI
InChI=1S/C14H7Cl2FN4O2/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14/h1-6H,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7Cl2F1N4O2
Molecular Weight 351.99
AlogP 4.73
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 80.95
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 179552-73-9
NORMAN SUSDAT
PubChem 21847817
ChemSpider 13819459.0