Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XTV46J7E54
EPA CompTox DTXSID50198229

Structure

InChI Key AAJZJNHQPBMCFV-UHFFFAOYSA-N
Smiles COc1c(Cl)ncnc1N
InChI
InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6Cl1N3O1
Molecular Weight 159.02
AlogP 0.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 61.76
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5018-41-7
NORMAN SUSDAT
FDA SRS XTV46J7E54
PubChem 78721
ChemSpider 71065.0