Molecule ID: mol5033
SMILES: c1ccc2c(c1)cnc1ccccc12
InChI: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | QSARToolbox | 1 » 0 |
| 4.47 | IUPAC digitized pKa | 1 » 0 |
| 4.48 | OCHEM | 1 » 0 |
| 4.48 | IUPAC digitized pKa | 1 » 0 |
| 4.48 | QSARToolbox | 1 » 0 |
| 4.52 | QSARToolbox | 1 » 0 |
| 4.58 | OCHEM | 1 » 0 |
| 4.58 | Datawarrior | 1 » 0 |
| 4.61 | IUPAC digitized pKa | 1 » 0 |
| 4.61 | QSARToolbox | 1 » 0 |
| 4.65 | AttenGpKa training set | 1 » 0 |
| 4.65 | QSARToolbox | 1 » 0 |
| 4.66 | QSARToolbox | 1 » 0 |