Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P4GC2WH2NP
EPA CompTox DTXSID90950909

Structure

InChI Key VCTBSHQJICJJFV-UHFFFAOYSA-N
Smiles [N-]=[N+]=NC1=CC=C(F)C(=C1)[N+](=O)[O-]
InChI
InChI=1/C6H3FN4O2/c7-5-2-1-4(9-10-8)3-6(5)11(12)13/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5FN4O2
Molecular Weight 182.02
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 91.9
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 28166-06-5
NORMAN SUSDAT
FDA SRS P4GC2WH2NP
PubChem 93121