Molecule ID: mol4979
SMILES: Nc1ccc2cc3cc(Cl)ccc3nc2c1
InChI: InChI=1S/C13H9ClN2/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)16-12/h1-7H,15H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.91 | QSARToolbox | 1 » 0 |
| 6.91 | IUPAC digitized pKa | 1 » 0 |
| 6.91 | OCHEM | 1 » 0 |
| 6.95 | OCHEM | 1 » 0 |
| 6.95 | QSARToolbox | 1 » 0 |
| 6.95 | Datawarrior | 1 » 0 |
| 6.98 | AttenGpKa training set | 1 » 0 |