|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C5H6ClNO3/c1-7-3-2(6)4(8)10-5(3)9/h5,8-9H,1H3/b7-3+
|
|
chemicalCompound:standardIn... |
QEUMPRAGYGFSOB-XVNBXDOJSA-N
|
|
chemicalCompound:canonicalS... |
C\N=C/1\C(O)OC(=C1Cl)O
|
|
chemicalCompound:molecularF... |
C5 H6 Cl N O3
|
|
chemicalCompound:moleculeId |
300881
|
|
chemicalCompound:mwFreebase |
163.559
|
|
chemicalCompound:alogp |
0.601
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
62.05
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
3.283
|
|
chemicalCompound:acdLogP |
0.878
|
|
chemicalCompound:acdLogD |
-0.315
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
163.559
|
|
chemicalCompound:chemblId |
CHEMBL361763
|
|
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 |
activity:1423118,
activity:1423119,
activity:1423120,
activity:1423121,
activity:1425419,
activity:1425420,
activity:1425421,
activity:1425422,
activity:1425423,
activity:1425424,
activity:1425425,
activity:1425426,
activity:1425427,
activity:1425428,
activity:1425429,
activity:1425430,
activity:1425431,
activity:1425432,
activity:1425433,
activity:1425434,
activity:1425435,
activity:1425436,
activity:1425437,
activity:1425438,
activity:1425832,
activity:1425833,
activity:1425834,
activity:1425835,
activity:1425836,
activity:1425837,
activity:1425838,
activity:1425839,
activity:1425840
|
