Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071042

Structure

InChI Key GBPDMIVQWNYIEM-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(C)C
InChI
InChI=1S/C17H17BrN6O6/c1-9(25)19-12-7-14(22(2)3)16(30-4)8-13(12)20-21-17-11(18)5-10(23(26)27)6-15(17)24(28)29/h5-8H,1-4H3,(H,19,25)/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17Br1N6O6
Molecular Weight 480.04
AlogP 5.36
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 156.06
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 68052-45-9
NORMAN SUSDAT
PubChem 106483
ChemSpider 95868.0