Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6065717

Structure

InChI Key GOJNFUXEBVBARW-UHFFFAOYSA-N
Smiles Nc1ncnc(Cl)c1C=O
InChI
InChI=1S/C5H4ClN3O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N3O1
Molecular Weight 157.0
AlogP 0.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 69.6
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14160-93-1
NORMAN SUSDAT
PubChem 84230
ChemSpider 75987.0