Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4071269

Structure

InChI Key IZORMMLJZNGANB-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C20H21IN6O4/c1-5-26(6-2)18-9-16(23-12(3)28)17(10-19(18)31-4)24-25-20-13(11-22)7-14(27(29)30)8-15(20)21/h7-10H,5-6H2,1-4H3,(H,23,28)/b25-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21I1N6O4
Molecular Weight 536.07
AlogP 5.95
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 136.71
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 68214-78-8
NORMAN SUSDAT
PubChem 109792
ChemSpider 98650.0