|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H11N3O6/c1-8-5-6-10(12(7-8)17(22)23)15-14(19)9-3-2-4-11(13(9)18)16(20)21/h2-7,18H,1H3,(H,15,19)
|
|
chemicalCompound:standardIn... |
ILZBTXJTJLPKLA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(NC(=O)c2cccc(c2O)[N+](=O)[O-])c(c1)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C14H11N3O6
|
|
chemicalCompound:moleculeId |
515069
|
|
chemicalCompound:mwFreebase |
317.254
|
|
chemicalCompound:alogp |
2.647
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
140.97
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
5.366
|
|
chemicalCompound:acdLogP |
4.663
|
|
chemicalCompound:acdLogD |
2.722
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
317.254
|
|
chemicalCompound:chemblId |
CHEMBL512058
|
|
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:2385804,
activity:2385805,
activity:2385806,
activity:2385839,
activity:2385840,
activity:8238194,
activity:8356479,
activity:8388793,
activity:8425901,
activity:8455045,
activity:8488153,
activity:8543997,
activity:8620526,
activity:8661450,
activity:8712153,
activity:8734306,
activity:8831240,
activity:8833858,
activity:8882918,
activity:8946465,
activity:8992576,
activity:9042202,
activity:9061194,
activity:9167766,
activity:9200536,
activity:9256029,
activity:9337189,
activity:9340266,
activity:9346560,
activity:9403499,
activity:9405356,
activity:9484411,
activity:9550023,
activity:9704934,
activity:9742287,
activity:9786193,
activity:9823419,
activity:9847118,
activity:9914421,
activity:9951369,
activity:10013286,
activity:10054487,
activity:10074955,
activity:10125720,
activity:10213809,
activity:10238399,
activity:10323463,
activity:10365933,
activity:10393751,
activity:10452755,
activity:10495845,
activity:10501147,
activity:10528717,
activity:10567376,
activity:10598338,
activity:10636439,
activity:10684386,
activity:10734627,
activity:10744293,
activity:10781994,
activity:10819079
|
