Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070165

Structure

InChI Key JGDSMFUIOOPEIQ-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1cc(C)c(cc1OC)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C26H27Cl2N7O4/c1-6-34(7-2)17-8-9-21(23(13-17)29-16(4)36)30-32-24-10-15(3)22(14-25(24)39-5)31-33-26-19(27)11-18(35(37)38)12-20(26)28/h8-14H,6-7H2,1-5H3,(H,29,36)/b32-30+,33-31+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27Cl2N7O4
Molecular Weight 571.15
AlogP 9.5
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 137.64
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 65059-84-9
NORMAN SUSDAT
PubChem 103093
ChemSpider 93128.0