Molecule ID: mol1055
SMILES: Nc1cccc(I)c1
InChI: InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.24 | IUPAC digitized pKa | 1 » 0 |
| 3.30 | IUPAC digitized pKa | 1 » 0 |
| 3.36 | IUPAC digitized pKa | 1 » 0 |
| 3.38 | IUPAC digitized pKa | 1 » 0 |
| 3.43 | IUPAC digitized pKa | 1 » 0 |
| 3.45 | IUPAC digitized pKa | 1 » 0 |
| 3.50 | IUPAC digitized pKa | 1 » 0 |
| 3.50 | QSARToolbox | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | OCHEM | 1 » 0 |
| 3.59 | QSARToolbox | 1 » 0 |
| 3.59 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | Datawarrior | 1 » 0 |
| 3.60 | OCHEM | 1 » 0 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | IUPAC digitized pKa | 1 » 0 |
| 3.61 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.61 | OCHEM | 1 » 0 |
| 3.61 | OCHEM | 1 » 0 |
| 3.61 | Hunt | 1 » 0 |
| 3.61 | OCHEM | 1 » 0 |
| 3.61 | AttenGpKa training set | 1 » 0 |
| 3.66 | IUPAC digitized pKa | 1 » 0 |
| 3.66 | QSARToolbox | 1 » 0 |
| 3.67 | IUPAC digitized pKa | 1 » 0 |
| 3.68 | IUPAC digitized pKa | 1 » 0 |
| 3.68 | QSARToolbox | 1 » 0 |
| 3.74 | IUPAC digitized pKa | 1 » 0 |
| 3.83 | IUPAC digitized pKa | 1 » 0 |
| 3.91 | IUPAC digitized pKa | 1 » 0 |