Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 297FVR09D5
EPA CompTox DTXSID00197722

Structure

InChI Key HGKPGBJNNATDRR-UHFFFAOYSA-N
Smiles Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChI
InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N4O2
Molecular Weight 228.04
AlogP -0.38
Hydrogen Bond Acceptor 6.0
Polar Surface Area 61.82
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 4921-49-7
NORMAN SUSDAT
FDA SRS 297FVR09D5
PubChem 21031
ChemSpider 19781.0