|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H13BrN2O4/c1-10-5-6-13(14(16-10)17(18)19)21-8-7-20-12-4-2-3-11(15)9-12/h2-6,9H,7-8H2,1H3
|
|
chemicalCompound:standardIn... |
GPSKPNREESJYPG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(OCCOc2cccc(Br)c2)c(n1)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C14H13BrN2O4
|
|
chemicalCompound:moleculeId |
979700
|
|
chemicalCompound:mwFreebase |
353.168
|
|
chemicalCompound:alogp |
3.759
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
77.17
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.996
|
|
chemicalCompound:acdLogD |
2.996
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
353.168
|
|
chemicalCompound:chemblId |
CHEMBL1555816
|
|
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:3635595,
activity:3801610,
activity:3835184,
activity:3877199,
activity:3957254,
activity:4013304,
activity:4538632,
activity:4740125,
activity:4781556,
activity:4811783,
activity:4994678,
activity:5012737,
activity:5029080,
activity:5424080,
activity:5543993,
activity:5551054,
activity:5589830,
activity:5650259,
activity:5851651,
activity:5890130,
activity:5979669,
activity:6563393,
activity:6730260,
activity:7180786,
activity:7414512,
activity:7540840
|
