|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11ClN2O4/c1-10-16(19(20)21)15(23-18-10)9-7-11-6-8-14(22-11)12-4-2-3-5-13(12)17/h2-9H,1H3/b9-7+
|
|
chemicalCompound:standardIn... |
YKJYDSZDWJRHHS-VQHVLOKHSA-N
|
|
chemicalCompound:canonicalS... |
Cc1noc(\C=C\c2oc(cc2)c3ccccc3Cl)c1[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C16H11ClN2O4
|
|
chemicalCompound:moleculeId |
825281
|
|
chemicalCompound:mwFreebase |
330.723
|
|
chemicalCompound:alogp |
4.608
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
84.99
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.566
|
|
chemicalCompound:acdLogD |
3.566
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
330.723
|
|
chemicalCompound:chemblId |
CHEMBL1401397
|
|
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:3614744,
activity:3793084,
activity:3976261,
activity:4023378,
activity:4550749,
activity:4581785,
activity:4656065,
activity:5355580,
activity:5501957,
activity:5709823,
activity:5800969,
activity:5872057,
activity:5963704,
activity:6476137,
activity:6629638,
activity:6736578,
activity:6883309,
activity:6928189,
activity:6978144,
activity:7040773,
activity:7208651,
activity:8343692,
activity:9803763,
activity:10423391,
activity:10568885
|
