Molecule ID: mol1056
SMILES: Nc1ccc(I)cc1
InChI: InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.44 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.65 | IUPAC digitized pKa | 1 » 0 |
| 3.66 | IUPAC digitized pKa | 1 » 0 |
| 3.71 | IUPAC digitized pKa | 1 » 0 |
| 3.74 | IUPAC digitized pKa | 1 » 0 |
| 3.75 | IUPAC digitized pKa | 1 » 0 |
| 3.75 | QSARToolbox | 1 » 0 |
| 3.78 | QSARToolbox | 1 » 0 |
| 3.78 | IUPAC digitized pKa | 1 » 0 |
| 3.78 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.78 | OCHEM | 1 » 0 |
| 3.78 | OCHEM | 1 » 0 |
| 3.78 | Hunt | 1 » 0 |
| 3.78 | OCHEM | 1 » 0 |
| 3.78 | AttenGpKa training set | 1 » 0 |
| 3.79 | OCHEM | 1 » 0 |
| 3.79 | QSARToolbox | 1 » 0 |
| 3.79 | IUPAC digitized pKa | 1 » 0 |
| 3.79 | Datawarrior | 1 » 0 |
| 3.79 | OCHEM | 1 » 0 |
| 3.80 | QSARToolbox | 1 » 0 |
| 3.80 | IUPAC digitized pKa | 1 » 0 |
| 3.81 | IUPAC digitized pKa | 1 » 0 |
| 3.82 | OCHEM | 1 » 0 |
| 3.82 | OCHEM | 1 » 0 |
| 3.84 | QSARToolbox | 1 » 0 |
| 3.84 | IUPAC digitized pKa | 1 » 0 |
| 3.87 | QSARToolbox | 1 » 0 |
| 3.87 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | IUPAC digitized pKa | 1 » 0 |
| 3.98 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 4.15 | IUPAC digitized pKa | 1 » 0 |