Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W53CVG2UM9
EPA CompTox DTXSID70212395

Structure

InChI Key ADLWOFHKMXUDKF-UHFFFAOYSA-N
Smiles Cc1c(Br)c(=O)nc(N)[nH]1
InChI
InChI=1S/C5H6BrN3O/c1-2-3(6)4(10)9-5(7)8-2/h1H3,(H3,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6Br1N3O1
Molecular Weight 202.97
AlogP 0.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 72.76
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6307-35-3
NORMAN SUSDAT
FDA SRS W53CVG2UM9
PubChem 80567
ChemSpider 72759.0