|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H9F2NO2/c18-15-6-13(22)7-16(19)17(15)10-3-9-1-2-12(21)5-14(9)11(4-10)8-20/h1-7,21-22H
|
|
chemicalCompound:standardIn... |
SBOATZBNXFFCER-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc2cc(cc(C#N)c2c1)c3c(F)cc(O)cc3F
|
|
chemicalCompound:molecularF... |
C17 H9 F2 N O2
|
|
chemicalCompound:moleculeId |
322743
|
|
chemicalCompound:mwFreebase |
297.256
|
|
chemicalCompound:alogp |
4.062
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
64.25
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.377
|
|
chemicalCompound:acdLogP |
4.112
|
|
chemicalCompound:acdLogD |
3.724
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
297.256
|
|
chemicalCompound:chemblId |
CHEMBL426641
|
|
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 |
|
