Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067173

Structure

InChI Key MJEWVKATPDZNHU-UHFFFAOYSA-N
Smiles COc1c(cc(NC(=O)C)c(c1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCC#N
InChI
InChI=1S/C20H20BrN7O7/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Br1N7O7
Molecular Weight 549.06
AlogP 5.01
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 26021-20-5
NORMAN SUSDAT
PubChem 117707
ChemSpider 105187.0