|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H16NO2S.ClH/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;/h3-10H2;1H/q+1;/p-1
|
|
chemicalCompound:standardIn... |
JGQUBZMZEMUNKY-UHFFFAOYSA-M
|
|
chemicalCompound:canonicalS... |
[Cl-].O=C1CCC(=O)N1CC#CC[S+]2CCCC2
|
|
chemicalCompound:molecularF... |
C12H16ClNO2S
|
|
chemicalCompound:moleculeId |
553809
|
|
chemicalCompound:mwFreebase |
238.326
|
|
chemicalCompound:alogp |
1.181
|
|
chemicalCompound:hba |
0
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
40.08
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
273.779
|
|
chemicalCompound:chemblId |
CHEMBL554629
|
|
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:912218,
activity:912219,
activity:912220,
activity:912221,
activity:912222,
activity:912223,
activity:912224,
activity:912225,
activity:912226,
activity:912227,
activity:912228,
activity:912229
|
