Molecule ID: mol5010
SMILES: Oc1ccc2nc3ccccc3cc2c1
InChI: InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.87 | IUPAC digitized pKa | 1 » 0 |
| 5.07 | IUPAC digitized pKa | 1 » 0 |
| 5.11 | AttenGpKa training set | 1 » 0 |
| 5.22 | IUPAC digitized pKa | 1 » 0 |
| 5.22 | OCHEM | 1 » 0 |
| 5.42 | IUPAC digitized pKa | 1 » 0 |
| 5.48 | IUPAC digitized pKa | 1 » 0 |
| 5.52 | QSARToolbox | 1 » 0 |
| 5.52 | Datawarrior | 1 » 0 |
| 5.52 | OCHEM | 1 » 0 |
| 8.60 | OCHEM | 0 » -1 |
| 8.65 | IUPAC digitized pKa | 0 » -1 |
| 8.81 | Datawarrior | 0 » -1 |
| 8.81 | AttenGpKa training set | 0 » -1 |
| 8.81 | OCHEM | 0 » -1 |
| 8.81 | QSARToolbox | 0 » -1 |
| 8.85 | IUPAC digitized pKa | 0 » -1 |