|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H10ClNO2/c18-17-15(21)6-3-11-7-12(8-13(9-19)16(11)17)10-1-4-14(20)5-2-10/h1-8,20-21H
|
|
chemicalCompound:standardIn... |
ZOCBCFXUQAYMNS-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(cc1)c2cc(C#N)c3c(Cl)c(O)ccc3c2
|
|
chemicalCompound:molecularF... |
C17 H10 Cl N O2
|
|
chemicalCompound:moleculeId |
323214
|
|
chemicalCompound:mwFreebase |
295.72
|
|
chemicalCompound:alogp |
4.316
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
64.25
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
6.115
|
|
chemicalCompound:acdLogP |
3.967
|
|
chemicalCompound:acdLogD |
2.661
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
295.72
|
|
chemicalCompound:chemblId |
CHEMBL195807
|
|
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 |
|
