Molecule ID: mol979
SMILES: Nc1ccc(Br)cc1
InChI: InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.51 | 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 |
| 3.70 | IUPAC digitized pKa | 1 » 0 |
| 3.73 | IUPAC digitized pKa | 1 » 0 |
| 3.73 | IUPAC digitized pKa | 1 » 0 |
| 3.79 | Datawarrior | 1 » 0 |
| 3.79 | OCHEM | 1 » 0 |
| 3.80 | IUPAC digitized pKa | 1 » 0 |
| 3.80 | IUPAC digitized pKa | 1 » 0 |
| 3.80 | IUPAC digitized pKa | 1 » 0 |
| 3.81 | IUPAC digitized pKa | 1 » 0 |
| 3.86 | IUPAC digitized pKa | 1 » 0 |
| 3.86 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.86 | Hunt | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.88 | IUPAC digitized pKa | 1 » 0 |
| 3.88 | OCHEM | 1 » 0 |
| 3.88 | OCHEM | 1 » 0 |
| 3.89 | AttenGpKa training set | 1 » 0 |
| 3.89 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | IUPAC digitized pKa | 1 » 0 |
| 3.91 | OCHEM | 1 » 0 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 3.97 | IUPAC digitized pKa | 1 » 0 |
| 4.06 | IUPAC digitized pKa | 1 » 0 |
| 4.15 | IUPAC digitized pKa | 1 » 0 |
| 4.25 | IUPAC digitized pKa | 1 » 0 |