|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H17N3O3/c21-14-16-17(13-19(26-20(16)24)18-7-4-12-25-18)23-10-8-22(9-11-23)15-5-2-1-3-6-15/h1-7,12-13H,8-11H2
|
|
chemicalCompound:standardIn... |
JQBOGVDLWCZCJN-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1OC(=CC(=C1C#N)N2CCN(CC2)c3ccccc3)c4occc4
|
|
chemicalCompound:molecularF... |
C20 H17 N3 O3
|
|
chemicalCompound:moleculeId |
383476
|
|
chemicalCompound:mwFreebase |
347.367
|
|
chemicalCompound:alogp |
2.706
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
69.7
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.077
|
|
chemicalCompound:acdLogD |
4.068
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
347.367
|
|
chemicalCompound:acdMostBpk... |
5.691
|
|
chemicalCompound:chemblId |
CHEMBL231116
|
|
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 |
|
