|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C9H8N2O2.ClH/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9;/h1-6,10,12H;1H/p-1
|
|
chemicalCompound:standardIn... |
OGDOGWAKOPXMGL-UHFFFAOYSA-M
|
|
chemicalCompound:canonicalS... |
[Cl-].ONc1cc[n+]([O-])c2ccccc12
|
|
chemicalCompound:molecularF... |
C9H8ClN2O2
|
|
chemicalCompound:moleculeId |
1299155
|
|
chemicalCompound:mwFreebase |
176.172
|
|
chemicalCompound:alogp |
0.952
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
57.72
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.593
|
|
chemicalCompound:acdLogP |
0
|
|
chemicalCompound:acdLogD |
-0.067
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
211.625
|
|
chemicalCompound:acdMostBpk... |
3.163
|
|
chemicalCompound:chemblId |
CHEMBL1977864
|
|
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:8277660,
activity:8296952,
activity:8324811,
activity:8394673,
activity:8428067,
activity:8470061,
activity:8503265,
activity:8516799,
activity:8519060,
activity:8590846,
activity:8597718,
activity:8656711,
activity:8680971,
activity:8778330,
activity:8799140,
activity:8810620,
activity:8898120,
activity:8922757,
activity:8961072,
activity:8986049,
activity:9014705,
activity:9022139,
activity:9131567,
activity:9187126,
activity:9207715,
activity:9229440,
activity:9245108,
activity:9309048,
activity:9374358,
activity:9376684,
activity:9442987,
activity:9453623,
activity:9543431,
activity:9693005,
activity:9739869,
activity:9797450,
activity:9832640,
activity:9862642,
activity:9886294,
activity:9953663,
activity:9982314,
activity:10019374,
activity:10073563,
activity:10165176,
activity:10180244,
activity:10207188,
activity:10253262,
activity:10297003,
activity:10321083,
activity:10330729,
activity:10354243,
activity:10428896,
activity:10469952,
activity:10521695,
activity:10541332,
activity:10614423,
activity:10699107,
activity:10723705,
activity:10750985,
activity:10783457
|
