|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C11H9N3O3S/c15-11-10-9(5-6-18-10)12-13(11)7-1-3-8(4-2-7)14(16)17/h1-4,15H,5-6H2
|
|
chemicalCompound:standardIn... |
UUIUKNZAYOJRKN-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1c2SCCc2nn1c3ccc(cc3)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C11 H9 N3 O3 S
|
|
chemicalCompound:moleculeId |
140219
|
|
chemicalCompound:mwFreebase |
263.272
|
|
chemicalCompound:alogp |
2.591
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
109.17
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
6.789
|
|
chemicalCompound:acdLogP |
1.254
|
|
chemicalCompound:acdLogD |
0.542
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
263.272
|
|
chemicalCompound:acdMostBpk... |
1.957
|
|
chemicalCompound:chemblId |
CHEMBL313078
|
|
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:298505,
activity:298506,
activity:298507,
activity:298508,
activity:298509,
activity:298510,
activity:298511,
activity:298512,
activity:298513,
activity:298514,
activity:298515,
activity:298516,
activity:298517
|
