Molecule ID: mol995
SMILES: Nc1cccc(Cl)c1
InChI: InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | IUPAC digitized pKa | 1 » 0 |
| 3.23 | IUPAC digitized pKa | 1 » 0 |
| 3.30 | IUPAC digitized pKa | 1 » 0 |
| 3.33 | IUPAC digitized pKa | 1 » 0 |
| 3.33 | IUPAC digitized pKa | 1 » 0 |
| 3.37 | IUPAC digitized pKa | 1 » 0 |
| 3.39 | IUPAC digitized pKa | 1 » 0 |
| 3.40 | IUPAC digitized pKa | 1 » 0 |
| 3.42 | AttenGpKa training set | 1 » 0 |
| 3.44 | IUPAC digitized pKa | 1 » 0 |
| 3.45 | IUPAC digitized pKa | 1 » 0 |
| 3.46 | IUPAC digitized pKa | 1 » 0 |
| 3.46 | IUPAC digitized pKa | 1 » 0 |
| 3.46 | IUPAC digitized pKa | 1 » 0 |
| 3.46 | OCHEM | 1 » 0 |
| 3.46 | Hunt | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.52 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.52 | OCHEM | 1 » 0 |
| 3.52 | OCHEM | 1 » 0 |
| 3.52 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | OCHEM | 1 » 0 |
| 3.59 | Datawarrior | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.64 | OCHEM | 1 » 0 |
| 3.67 | 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 |