|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H11NO6/c1-20-13-8-9(3-5-11(13)17)2-4-10(16)12-6-7-14(21-12)15(18)19/h2-8,17H,1H3/b4-2+
|
|
chemicalCompound:standardIn... |
FVJVZKRVTOCVQA-DUXPYHPUSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(\C=C\C(=O)c2oc(cc2)[N+](=O)[O-])ccc1O
|
|
chemicalCompound:molecularF... |
C14H11NO6
|
|
chemicalCompound:moleculeId |
938418
|
|
chemicalCompound:mwFreebase |
289.24
|
|
chemicalCompound:alogp |
2.857
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
105.49
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
9.629
|
|
chemicalCompound:acdLogP |
2.308
|
|
chemicalCompound:acdLogD |
2.306
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
289.24
|
|
chemicalCompound:chemblId |
CHEMBL1514534
|
|
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:3621229,
activity:3698858,
activity:3766426,
activity:3779038,
activity:3805528,
activity:3836641,
activity:3935695,
activity:3950376,
activity:4205339,
activity:4306558,
activity:4693819,
activity:4744229,
activity:4763390,
activity:4839514,
activity:4921705,
activity:4957783,
activity:4990495,
activity:5000689,
activity:5394822,
activity:5411932,
activity:5503444,
activity:5557567,
activity:5578040,
activity:5657475,
activity:5673791,
activity:5695735,
activity:5819365,
activity:5856946,
activity:5861155,
activity:5878840,
activity:5896050,
activity:6430241,
activity:6552506,
activity:6741725,
activity:6758173,
activity:6778404,
activity:6888234,
activity:7015233,
activity:7066629,
activity:7067775,
activity:7076986,
activity:7143931,
activity:7294519,
activity:7392297,
activity:7450209,
activity:7464693,
activity:7546441,
activity:9829493,
activity:10539214
|
