|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H12N2O5/c1-11(21)19-16-5-3-2-4-14(16)15(18(19)23)10-17(22)12-6-8-13(9-7-12)20(24)25/h2-10H,1H3/b15-10-
|
|
chemicalCompound:standardIn... |
WNLAKPQEYJMQAE-GDNBJRDFSA-N
|
|
chemicalCompound:canonicalS... |
CC(=O)N1C(=O)\C(=C/C(=O)c2ccc(cc2)[N+](=O)[O-])\c3ccccc13
|
|
chemicalCompound:molecularF... |
C18H12N2O5
|
|
chemicalCompound:moleculeId |
1306768
|
|
chemicalCompound:mwFreebase |
336.298
|
|
chemicalCompound:alogp |
2.501
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
100.26
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.666
|
|
chemicalCompound:acdLogD |
1.666
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
336.298
|
|
chemicalCompound:chemblId |
CHEMBL1985477
|
|
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:8238801,
activity:8262897,
activity:8316787,
activity:8332089,
activity:8413183,
activity:8442246,
activity:8522021,
activity:8541968,
activity:8612183,
activity:8618581,
activity:8703655,
activity:8788244,
activity:8789946,
activity:8816078,
activity:8822477,
activity:8869996,
activity:8920984,
activity:8960379,
activity:8988594,
activity:9034378,
activity:9114626,
activity:9121274,
activity:9169159,
activity:9234533,
activity:9303134,
activity:9310813,
activity:9456406,
activity:9554755,
activity:9640920,
activity:9723245,
activity:9729172,
activity:9812837,
activity:9838762,
activity:9876027,
activity:9910372,
activity:9938739,
activity:9989375,
activity:10000640,
activity:10097958,
activity:10119190,
activity:10187949,
activity:10196705,
activity:10234570,
activity:10269666,
activity:10306795,
activity:10385546,
activity:10436261,
activity:10455098,
activity:10511214,
activity:10539872,
activity:10615390,
activity:10638801,
activity:10742139,
activity:10810259
|
