Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80241196

Structure

InChI Key PXYNLRQWJQPSSZ-UHFFFAOYSA-N
Smiles Cc1c(NN=NC#N)cc(Cl)cc1
InChI
InChI=1S/C8H7ClN4/c1-6-2-3-7(9)4-8(6)12-13-11-5-10/h2-4H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1N4
Molecular Weight 194.04
AlogP 2.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 60.54
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94236-81-4
NORMAN SUSDAT
PubChem 44153692
ChemSpider 21167267.0