Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2737MSZ714
EPA CompTox DTXSID60176932

Structure

InChI Key QFVKLKDEXOWFSL-UHFFFAOYSA-N
Smiles Nc1c(Br)cnc(=O)[nH]1
InChI
InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Br1N3O1
Molecular Weight 188.95
AlogP 0.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 72.76
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2240-25-7
NORMAN SUSDAT
FDA SRS 2737MSZ714
PubChem 75233
ChemSpider 67778.0