Molecule ID: mol978
SMILES: Nc1cccc(Br)c1
InChI: InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.17 | IUPAC digitized pKa | 1 » 0 |
| 3.21 | IUPAC digitized pKa | 1 » 0 |
| 3.23 | IUPAC digitized pKa | 1 » 0 |
| 3.31 | IUPAC digitized pKa | 1 » 0 |
| 3.34 | IUPAC digitized pKa | 1 » 0 |
| 3.38 | IUPAC digitized pKa | 1 » 0 |
| 3.39 | IUPAC digitized pKa | 1 » 0 |
| 3.41 | Datawarrior | 1 » 0 |
| 3.41 | OCHEM | 1 » 0 |
| 3.45 | IUPAC digitized pKa | 1 » 0 |
| 3.46 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | AttenGpKa training set | 1 » 0 |
| 3.53 | IUPAC digitized pKa | 1 » 0 |
| 3.53 | IUPAC digitized pKa | 1 » 0 |
| 3.53 | OCHEM | 1 » 0 |
| 3.53 | OCHEM | 1 » 0 |
| 3.54 | IUPAC digitized pKa | 1 » 0 |
| 3.55 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | IUPAC digitized pKa | 1 » 0 |
| 3.58 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.58 | Hunt | 1 » 0 |
| 3.58 | OCHEM | 1 » 0 |
| 3.59 | OCHEM | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.68 | IUPAC digitized pKa | 1 » 0 |
| 3.76 | IUPAC digitized pKa | 1 » 0 |
| 3.85 | IUPAC digitized pKa | 1 » 0 |