|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H12N2O2/c24-20-17-9-3-6-14-11-13-5-1-2-8-16(13)19(18(14)17)21(25)23(20)15-7-4-10-22-12-15/h1-12H
|
|
chemicalCompound:standardIn... |
MESDJICNRXZZPW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1N(C(=O)c2c3ccccc3cc4cccc1c24)c5cccnc5
|
|
chemicalCompound:molecularF... |
C21 H12 N2 O2
|
|
chemicalCompound:moleculeId |
274541
|
|
chemicalCompound:mwFreebase |
324.332
|
|
chemicalCompound:alogp |
3.105
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
50.27
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.316
|
|
chemicalCompound:acdLogD |
3.316
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
324.332
|
|
chemicalCompound:acdMostBpk... |
4.292
|
|
chemicalCompound:chemblId |
CHEMBL163792
|
|
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 |
|
