|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
|
|
chemicalCompound:standardIn... |
APGGSERFJKEWFG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[O-][N+](=O)c1cccc(CCl)c1
|
|
chemicalCompound:molecularF... |
C7H6ClNO2
|
|
chemicalCompound:moleculeId |
768836
|
|
chemicalCompound:mwFreebase |
171.581
|
|
chemicalCompound:alogp |
2.324
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
45.82
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.426
|
|
chemicalCompound:acdLogD |
2.426
|
|
chemicalCompound:fullMwt |
171.581
|
|
chemicalCompound:chemblId |
CHEMBL1344952
|
|
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:3607870,
activity:3657997,
activity:3773529,
activity:3774762,
activity:3778874,
activity:3902806,
activity:3912682,
activity:3919679,
activity:4291431,
activity:4670755,
activity:4714055,
activity:4723051,
activity:4865061,
activity:4872840,
activity:4896385,
activity:4976466,
activity:4980621,
activity:5437490,
activity:6528273,
activity:6783209,
activity:7103776
|
