Molecule ID: mol5127
SMILES: Oc1ccc2nc3ccccc3nc2c1
InChI: InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.23 | IUPAC digitized pKa | 1 » 0 |
| 2.31 | IUPAC digitized pKa | 1 » 0 |
| 2.39 | IUPAC digitized pKa | 1 » 0 |
| 2.39 | OCHEM | 1 » 0 |
| 2.47 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | OCHEM | 1 » 0 |
| 2.60 | IUPAC digitized pKa | 1 » 0 |
| 2.60 | Datawarrior | 1 » 0 |
| 2.60 | AttenGpKa training set | 1 » 0 |
| 7.24 | IUPAC digitized pKa | 0 » -1 |
| 7.45 | OCHEM | 0 » -1 |
| 7.45 | Datawarrior | 0 » -1 |
| 7.50 | IUPAC digitized pKa | 0 » -1 |
| 7.50 | AttenGpKa training set | 0 » -1 |