Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068893

Structure

InChI Key QBILVGKVVDFNJB-UHFFFAOYSA-N
Smiles CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H15BrN6O6/c1-8(24)19-11-6-13(18-2)15(29-3)7-12(11)20-21-16-10(17)4-9(22(25)26)5-14(16)23(27)28/h4-7,18H,1-3H3,(H,19,24)/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15Br1N6O6
Molecular Weight 466.02
AlogP 5.34
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 164.85
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 53950-28-0
NORMAN SUSDAT
PubChem 104655
ChemSpider 94480.0