Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LV43SY8L8E
EPA CompTox DTXSID70169895

Structure

InChI Key WJLPZRZKWVPCMN-UHFFFAOYSA-N
Smiles Nc1ccc(Cc2ccc(N)c(c2)[N+](=O)[O-])cc1[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O4/c14-10-3-1-8(6-12(10)16(18)19)5-9-2-4-11(15)13(7-9)17(20)21/h1-4,6-7H,5,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N4O4
Molecular Weight 288.09
AlogP 2.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 138.32
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 17474-44-1
NORMAN SUSDAT
FDA SRS LV43SY8L8E
PubChem 87127
ChemSpider 78452.0