Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068447

Structure

InChI Key YTUZNWQICJBTHL-UHFFFAOYSA-N
Smiles OCCNc1c(Cl)cc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C14H13ClN4O3/c15-13-9-11(3-6-14(13)16-7-8-20)18-17-10-1-4-12(5-2-10)19(21)22/h1-6,9,16,20H,7-8H2/b18-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13Cl1N4O3
Molecular Weight 320.07
AlogP 4.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 100.12
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 43047-20-7
NORMAN SUSDAT
PubChem 162537
ChemSpider 142708.0