|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H11ClN4/c1-20(2)15-12(9-18)13(10-6-4-3-5-7-10)11(8-17)14(16)19-15/h3-7H,1-2H3
|
|
chemicalCompound:standardIn... |
JFUSZWUSPUDEKV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)c1nc(Cl)c(C#N)c(c2ccccc2)c1C#N
|
|
chemicalCompound:molecularF... |
C15H11ClN4
|
|
chemicalCompound:moleculeId |
686965
|
|
chemicalCompound:mwFreebase |
282.728
|
|
chemicalCompound:alogp |
3.53
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
63.71
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.383
|
|
chemicalCompound:acdLogD |
3.383
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
282.728
|
|
chemicalCompound:chemblId |
CHEMBL1215105
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
|
