Molecule ID: mol3322
SMILES: Nc1cccc(N)c1O
InChI: InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.50 | QSARToolbox | 2 » 1 |
| 2.70 | IUPAC digitized pKa | 2 » 1 |
| 2.70 | Datawarrior | 2 » 1 |
| 2.70 | QSARToolbox | 2 » 1 |
| 2.70 | QSARToolbox | 2 » 1 |
| 3.00 | OCHEM | 2 » 1 |
| 5.20 | OCHEM | 1 » 0 |
| 5.50 | IUPAC digitized pKa | 1 » 0 |
| 5.50 | Datawarrior | 1 » 0 |
| 5.50 | OCHEM | 1 » 0 |
| 5.50 | QSARToolbox | 1 » 0 |
| 10.50 | IUPAC digitized pKa | 0 » -1 |
| 10.50 | Datawarrior | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |