Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3070547

Structure

InChI Key DBNNFEUEAYSBCO-UHFFFAOYSA-N
Smiles CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H17BrN6O6/c1-4-19-14-7-12(20-9(2)25)13(8-16(14)30-3)21-22-17-11(18)5-10(23(26)27)6-15(17)24(28)29/h5-8,19H,4H2,1-3H3,(H,20,25)/b22-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17Br1N6O6
Molecular Weight 480.04
AlogP 5.73
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 164.85
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 67674-22-0
NORMAN SUSDAT
PubChem 105522
ChemSpider 95157.0