Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067686

Structure

InChI Key IUWBPTDPBVIOOI-UHFFFAOYSA-N
Smiles Cc1c(Br)c(=O)n2[nH]cnc2n1
InChI
InChI=1S/C6H5BrN4O/c1-3-4(7)5(12)11-6(10-3)8-2-9-11/h2H,1H3,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Br1N4O1
Molecular Weight 227.96
AlogP 0.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 63.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 32449-41-5
NORMAN SUSDAT
ChemSpider 82709.0