Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8Q5N4J5U8K
EPA CompTox DTXSID80891453

Structure

InChI Key XNSGCNYTNLWRKM-UHFFFAOYSA-N
Smiles ClC(=C(C=N1)N)C(=O)N1C
InChI
InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6Cl1N3O1
Molecular Weight 159.02
AlogP 0.02
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 60.91
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 17254-80-7
NORMAN SUSDAT
FDA SRS 8Q5N4J5U8K
PubChem 594330
ChemSpider 516658.0