Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067591

Structure

InChI Key FPZLDEMJTIKTJQ-UHFFFAOYSA-N
Smiles CCN(CCOc1ccccc1)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C22H21ClN4O3/c1-2-26(14-15-30-20-6-4-3-5-7-20)18-10-8-17(9-11-18)24-25-22-13-12-19(27(28)29)16-21(22)23/h3-13,16H,2,14-15H2,1H3/b25-24-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21Cl1N4O3
Molecular Weight 424.13
AlogP 6.57
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 80.33
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 31030-27-0
NORMAN SUSDAT
PubChem 161687
ChemSpider 142010.0