Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066934

Structure

InChI Key WECQKZZOBBSHPK-UHFFFAOYSA-N
Smiles COc1c(cc(NC(=O)C)c(c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCC#N
InChI
InChI=1S/C20H20ClN7O7/c1-12(30)23-15-10-17(26(6-7-29)5-3-4-22)19(35-2)11-16(15)24-25-20-14(21)8-13(27(31)32)9-18(20)28(33)34/h8-11,29H,3,5-7H2,1-2H3,(H,23,30)/b25-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Cl1N7O7
Molecular Weight 505.11
AlogP 4.9
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 200.08
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 23807-28-5
NORMAN SUSDAT
PubChem 90270
ChemSpider 81495.0