|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
|
|
chemicalCompound:standardIn... |
WHODQVWERNSQEO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Nc1ccc(O)c(c1)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C6H6N2O3
|
|
chemicalCompound:moleculeId |
940752
|
|
chemicalCompound:mwFreebase |
154.123
|
|
chemicalCompound:alogp |
0.735
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
92.07
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
7.899
|
|
chemicalCompound:acdLogP |
0.601
|
|
chemicalCompound:acdLogD |
0.416
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
154.123
|
|
chemicalCompound:acdMostBpk... |
3.623
|
|
chemicalCompound:chemblId |
CHEMBL1516868
|
|
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:4204175,
activity:4415750,
activity:4444755,
activity:4525388,
activity:4620805,
activity:4723393,
activity:4829330,
activity:4864965,
activity:4976397,
activity:5467265,
activity:6471540,
activity:6565741,
activity:6746891,
activity:6956200,
activity:7046963,
activity:7051064,
activity:7227794,
activity:7457398,
activity:10402064
|
