Molecule ID: mol1384
SMILES: Oc1c(Cl)cc(Cl)c2cccnc12
InChI: InChI=1S/C9H5Cl2NO/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 |
|---|---|---|
| 1.89 | IUPAC digitized pKa | 1 » 0 |
| 2.75 | AttenGpKa training set | 1 » 0 |
| 2.89 | IUPAC digitized pKa | 1 » 0 |
| 2.89 | Datawarrior | 1 » 0 |
| 2.89 | OCHEM | 1 » 0 |
| 2.89 | OCHEM | 1 » 0 |
| 2.89 | QSARToolbox | 1 » 0 |
| 2.90 | QSARToolbox | 1 » 0 |
| 6.70 | AttenGpKa training set | 0 » -1 |
| 7.40 | QSARToolbox | 0 » -1 |
| 7.51 | Datawarrior | 0 » -1 |
| 7.51 | OCHEM | 0 » -1 |
| 7.62 | QSARToolbox | 0 » -1 |
| 7.62 | IUPAC digitized pKa | 0 » -1 |
| 7.62 | IUPAC digitized pKa | 0 » -1 |
| 7.62 | OCHEM | 0 » -1 |
| 7.62 | Hunt | 0 » -1 |
| 7.62 | OCHEM | 0 » -1 |