|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H13BrClNO/c1-12(18(23)14-6-4-7-16(20)11-14)9-15-10-13-5-2-3-8-17(13)22-19(15)21/h2-11H,1H3/b12-9+
|
|
chemicalCompound:standardIn... |
BMAFHTCDLNDRIY-FMIVXFBMSA-N
|
|
chemicalCompound:canonicalS... |
C\C(=C/c1cc2ccccc2nc1Cl)\C(=O)c3cccc(Br)c3
|
|
chemicalCompound:molecularF... |
C19H13BrClNO
|
|
chemicalCompound:moleculeId |
1148757
|
|
chemicalCompound:mwFreebase |
386.67
|
|
chemicalCompound:alogp |
5.956
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
29.96
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.448
|
|
chemicalCompound:acdLogD |
4.448
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
386.67
|
|
chemicalCompound:chemblId |
CHEMBL1782104
|
|
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 |
|
