Molecule ID: mol4537
SMILES: c1ccc(-c2nc3ccccc3[nH]2)cc1
InChI: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.09 | QSARToolbox | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | AttenGpKa training set | 1 » 0 |
| 5.23 | IUPAC digitized pKa | 1 » 0 |
| 5.23 | OCHEM | 1 » 0 |
| 5.23 | OCHEM | 1 » 0 |
| 5.24 | QSARToolbox | 1 » 0 |
| 11.20 | QSARToolbox | 0 » -1 |
| 11.70 | AttenGpKa training set | 0 » -1 |
| 11.78 | QSARToolbox | 0 » -1 |
| 11.90 | QSARToolbox | 0 » -1 |
| 11.91 | IUPAC digitized pKa | 0 » -1 |
| 11.91 | IUPAC digitized pKa | 0 » -1 |
| 11.91 | Datawarrior | 0 » -1 |
| 11.91 | OCHEM | 0 » -1 |
| 11.91 | OCHEM | 0 » -1 |
| 12.50 | IUPAC digitized pKa | 0 » -1 |