Molecule ID: mol3323
SMILES: Nc1ccc(O)c(N)c1
InChI: InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.50 | QSARToolbox | 2 » 1 |
| 3.00 | QSARToolbox | 2 » 1 |
| 3.05 | Datawarrior | 2 » 1 |
| 3.10 | QSARToolbox | 2 » 1 |
| 3.10 | QSARToolbox | 2 » 1 |
| 3.10 | IUPAC digitized pKa | 2 » 1 |
| 3.10 | OCHEM | 2 » 1 |
| 5.70 | OCHEM | 1 » 0 |
| 5.70 | QSARToolbox | 1 » 0 |
| 5.70 | IUPAC digitized pKa | 1 » 0 |
| 5.70 | Datawarrior | 1 » 0 |
| 5.70 | OCHEM | 1 » 0 |
| 10.30 | QSARToolbox | 0 » -1 |
| 10.30 | QSARToolbox | 0 » -1 |
| 10.40 | Datawarrior | 0 » -1 |
| 10.40 | OCHEM | 0 » -1 |
| 10.50 | IUPAC digitized pKa | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |