Molecule ID: mol1015
SMILES: Nc1cc(Br)cc(Br)c1
InChI: InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.95 | IUPAC digitized pKa | 1 » 0 |
| 2.01 | IUPAC digitized pKa | 1 » 0 |
| 2.06 | IUPAC digitized pKa | 1 » 0 |
| 2.12 | IUPAC digitized pKa | 1 » 0 |
| 2.18 | IUPAC digitized pKa | 1 » 0 |
| 2.23 | IUPAC digitized pKa | 1 » 0 |
| 2.29 | IUPAC digitized pKa | 1 » 0 |
| 2.34 | QSARToolbox | 1 » 0 |
| 2.34 | IUPAC digitized pKa | 1 » 0 |
| 2.34 | Hunt | 1 » 0 |
| 2.34 | AttenGpKa training set | 1 » 0 |
| 2.35 | OCHEM | 1 » 0 |
| 2.35 | OCHEM | 1 » 0 |
| 2.36 | IUPAC digitized pKa | 1 » 0 |
| 2.36 | OCHEM | 1 » 0 |
| 2.38 | IUPAC digitized pKa | 1 » 0 |
| 2.38 | QSARToolbox | 1 » 0 |
| 2.38 | QSARToolbox | 1 » 0 |
| 2.42 | IUPAC digitized pKa | 1 » 0 |
| 2.49 | IUPAC digitized pKa | 1 » 0 |
| 2.49 | Datawarrior | 1 » 0 |
| 2.49 | OCHEM | 1 » 0 |
| 2.56 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 2.60 | IUPAC digitized pKa | 1 » 0 |