Molecule ID: mol13808
SMILES: Oc1c(I)cc(Cl)c2cccnc12
InChI: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.49 | AttenGpKa training set | 1 » 0 |
| 2.53 | QSARToolbox | 1 » 0 |
| 2.61 | OCHEM | 1 » 0 |
| 2.61 | Datawarrior | 1 » 0 |
| 2.70 | QSARToolbox | 1 » 0 |
| 7.06 | AttenGpKa training set | 0 » -1 |
| 7.90 | Datawarrior | 0 » -1 |
| 7.90 | QSARToolbox | 0 » -1 |
| 7.90 | OCHEM | 0 » -1 |
| 8.16 | OCHEM | 0 » -1 |
| 8.16 | OCHEM | 0 » -1 |