Molecule ID: mol4498
SMILES: Clc1nc2ccccc2[nH]1
InChI: InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.60 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | AttenGpKa training set | 1 » 0 |
| 4.68 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.60 | IUPAC digitized pKa | 0 » -1 |
| 9.60 | AttenGpKa training set | 0 » -1 |