|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H11BrClNO/c19-15-8-5-12(6-9-15)17(22)10-7-14-11-13-3-1-2-4-16(13)21-18(14)20/h1-11H/b10-7+
|
|
chemicalCompound:standardIn... |
NLWSEBZEXGMGHF-JXMROGBWSA-N
|
|
chemicalCompound:canonicalS... |
Clc1nc2ccccc2cc1\C=C\C(=O)c3ccc(Br)cc3
|
|
chemicalCompound:molecularF... |
C18H11BrClNO
|
|
chemicalCompound:moleculeId |
1149329
|
|
chemicalCompound:mwFreebase |
372.643
|
|
chemicalCompound:alogp |
5.51
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
29.96
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.056
|
|
chemicalCompound:acdLogD |
4.056
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
372.643
|
|
chemicalCompound:chemblId |
CHEMBL1782670
|
|
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 |
|
