Molecule ID: mol2405
SMILES: Nc1ccccc1I
InChI: InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.37 | IUPAC digitized pKa | 1 » 0 |
| 2.43 | IUPAC digitized pKa | 1 » 0 |
| 2.49 | IUPAC digitized pKa | 1 » 0 |
| 2.54 | OCHEM | 1 » 0 |
| 2.54 | OCHEM | 1 » 0 |
| 2.55 | QSARToolbox | 1 » 0 |
| 2.55 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 2.60 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | Hunt | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | AttenGpKa training set | 1 » 0 |
| 2.61 | OCHEM | 1 » 0 |
| 2.61 | QSARToolbox | 1 » 0 |
| 2.61 | IUPAC digitized pKa | 1 » 0 |