Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3068706

Structure

InChI Key MDNMLKKHFHYRGF-UHFFFAOYSA-N
Smiles CN(CCCl)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C15H14Cl2N4O2/c1-20(9-8-16)12-4-2-11(3-5-12)18-19-15-7-6-13(21(22)23)10-14(15)17/h2-7,10H,8-9H2,1H3/b19-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14Cl2N4O2
Molecular Weight 352.05
AlogP 5.34
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 71.1
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 52085-52-6
NORMAN SUSDAT
PubChem 104073
ChemSpider 93959.0