|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
|
|
chemicalCompound:standardIn... |
GHGZVWOTJDLREY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccccc1c2oc3ccccc3n2
|
|
chemicalCompound:molecularF... |
C13H9NO2
|
|
chemicalCompound:moleculeId |
1062551
|
|
chemicalCompound:mwFreebase |
211.216
|
|
chemicalCompound:alogp |
3.038
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
46.26
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.735
|
|
chemicalCompound:acdLogP |
2.724
|
|
chemicalCompound:acdLogD |
2.649
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
211.216
|
|
chemicalCompound:acdMostBpk... |
1.385
|
|
chemicalCompound:chemblId |
CHEMBL1650631
|
|
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 |
|
