|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
|
|
chemicalCompound:standardIn... |
HFHAVERNVFNSHL-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F
|
|
chemicalCompound:molecularF... |
C7 H2 Cl F3 N2 O4
|
|
chemicalCompound:moleculeId |
241303
|
|
chemicalCompound:mwFreebase |
270.55
|
|
chemicalCompound:alogp |
3.225
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
91.63
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.52
|
|
chemicalCompound:acdLogD |
2.52
|
|
chemicalCompound:fullMwt |
270.55
|
|
chemicalCompound:chemblId |
CHEMBL144530
|
|
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 |
CHLORALIN
|
|
chemicalCompound:activity |
activity:313498,
activity:313499,
activity:313500,
activity:313501,
activity:1708221,
activity:1708232,
activity:1708243,
activity:3607872,
activity:3657963,
activity:3698389,
activity:3769466,
activity:3772679,
activity:3774734,
activity:3778846,
activity:3894547,
activity:3903952,
activity:3919648,
activity:3924168,
activity:3938928,
activity:3942299,
activity:3951284,
activity:3976711,
activity:4106322,
activity:4135460,
activity:4291401,
activity:4465532,
activity:4670716,
activity:4698808,
activity:4714027,
activity:4749319,
activity:4796184,
activity:4868840,
activity:4872803,
activity:4896355,
activity:4901549,
activity:4902027,
activity:4976440,
activity:4980592,
activity:5002018,
activity:5019549,
activity:5065254,
activity:5070588,
activity:7050694
|
