Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071467

Structure

InChI Key VWGJTRUCDOJLSW-UHFFFAOYSA-N
Smiles OCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H14BrN5O5/c19-14-9-11(23(26)27)10-17(24(28)29)18(14)22-21-16-6-5-15(20-7-8-25)12-3-1-2-4-13(12)16/h1-6,9-10,20,25H,7-8H2/b22-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Br1N5O5
Molecular Weight 459.02
AlogP 5.24
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 143.26
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 68391-44-6
NORMAN SUSDAT
PubChem 110108
ChemSpider 98881.0