|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H13BrN2/c15-13-6-3-7-14(16-13)17-9-8-11-4-1-2-5-12(11)10-17/h1-7H,8-10H2
|
|
chemicalCompound:standardIn... |
ITQVYWQVOUKFRB-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Brc1cccc(n1)N2CCc3ccccc3C2
|
|
chemicalCompound:molecularF... |
C14 H13 Br N2
|
|
chemicalCompound:moleculeId |
280667
|
|
chemicalCompound:mwFreebase |
289.17
|
|
chemicalCompound:alogp |
3.401
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
16.13
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.526
|
|
chemicalCompound:acdLogD |
3.526
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
289.17
|
|
chemicalCompound:acdMostBpk... |
2.18
|
|
chemicalCompound:chemblId |
CHEMBL170056
|
|
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 |
|
