Molecule ID: mol996
SMILES: Nc1ccc(Cl)cc1
InChI: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.68 | IUPAC digitized pKa | 1 » 0 |
| 3.75 | IUPAC digitized pKa | 1 » 0 |
| 3.76 | IUPAC digitized pKa | 1 » 0 |
| 3.82 | IUPAC digitized pKa | 1 » 0 |
| 3.83 | IUPAC digitized pKa | 1 » 0 |
| 3.83 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | IUPAC digitized pKa | 1 » 0 |
| 3.92 | IUPAC digitized pKa | 1 » 0 |
| 3.93 | IUPAC digitized pKa | 1 » 0 |
| 3.96 | Datawarrior | 1 » 0 |
| 3.96 | OCHEM | 1 » 0 |
| 3.98 | IUPAC digitized pKa | 1 » 0 |
| 3.98 | IUPAC digitized pKa | 1 » 0 |
| 3.98 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.98 | AttenGpKa training set | 1 » 0 |
| 3.98 | IUPAC digitized pKa | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | Baltruschat ChEMBL | 1 » 0 |
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.05 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | OCHEM | 1 » 0 |
| 4.15 | IUPAC digitized pKa | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.15 | Hunt | 1 » 0 |
| 4.15 | IUPAC digitized pKa | 1 » 0 |
| 4.24 | IUPAC digitized pKa | 1 » 0 |
| 4.33 | IUPAC digitized pKa | 1 » 0 |