|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H
|
|
chemicalCompound:standardIn... |
FJKUOCCQEBLPNX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1cccc2ccc[n+]([O-])c12
|
|
chemicalCompound:molecularF... |
C9H7NO2
|
|
chemicalCompound:moleculeId |
1062467
|
|
chemicalCompound:mwFreebase |
161.157
|
|
chemicalCompound:alogp |
0.93
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
45.69
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
6.032
|
|
chemicalCompound:acdLogP |
-0.322
|
|
chemicalCompound:acdLogD |
-1.516
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
161.157
|
|
chemicalCompound:acdMostBpk... |
0.51
|
|
chemicalCompound:chemblId |
CHEMBL1650601
|
|
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 |
activity:5193546,
activity:5193684,
activity:5193734,
activity:5194113,
activity:5194118,
activity:5194267,
activity:5194283,
activity:5194301,
activity:5194366,
activity:6871565,
activity:6891166
|
