|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11NO3S/c1-10-5-6-15-13(7-10)14(18)9-16(21-15)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3
|
|
chemicalCompound:standardIn... |
HDWOTIHJPNEUOP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc2SC(=CC(=O)c2c1)c3cccc(c3)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C16 H11 N O3 S
|
|
chemicalCompound:moleculeId |
227144
|
|
chemicalCompound:mwFreebase |
297.328
|
|
chemicalCompound:alogp |
4.075
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
88.19
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.714
|
|
chemicalCompound:acdLogD |
2.714
|
|
chemicalCompound:fullMwt |
297.328
|
|
chemicalCompound:chemblId |
CHEMBL136402
|
|
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 |
|
