Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069217

Structure

InChI Key MVVWURWLNQHWMV-UHFFFAOYSA-N
Smiles COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C22H25ClN6O6/c1-14(30)25-18-11-20(28(5-7-33-2)6-8-34-3)21(35-4)12-19(18)26-27-22-15(13-24)9-16(29(31)32)10-17(22)23/h9-12H,5-8H2,1-4H3,(H,25,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25Cl1N6O6
Molecular Weight 504.15
AlogP 5.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 155.17
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 58049-96-0
NORMAN SUSDAT
PubChem 93923
ChemSpider 84771.0