|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
|
|
chemicalCompound:standardIn... |
XJCVRTZCHMZPBD-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Nc1cccc(c1)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C6 H6 N2 O2
|
|
chemicalCompound:moleculeId |
13478
|
|
chemicalCompound:mwFreebase |
138.124
|
|
chemicalCompound:alogp |
0.977
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
71.84
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.338
|
|
chemicalCompound:acdLogD |
1.338
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
138.124
|
|
chemicalCompound:acdMostBpk... |
2.456
|
|
chemicalCompound:chemblId |
CHEMBL14068
|
|
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:prefName |
3-NITROANILINE
|
|
chemicalCompound:activity |
activity:763352,
activity:763353,
activity:763354,
activity:763355,
activity:763356,
activity:763357,
activity:1150920,
activity:1506198,
activity:1879166,
activity:1879282,
activity:1879283,
activity:1879412,
activity:1879489,
activity:1879608,
activity:4149107,
activity:4868831,
activity:4872797,
activity:6542674,
activity:6962206
|
