Molecule ID: mol3320
SMILES: Nc1cc(N)c(O)cc1O
InChI: InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | QSARToolbox | 2 » 1 |
| 3.80 | QSARToolbox | 2 » 1 |
| 3.80 | IUPAC digitized pKa | 2 » 1 |
| 5.70 | OCHEM | 1 » 0 |
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | QSARToolbox | 1 » 0 |
| 9.80 | IUPAC digitized pKa | 0 » -1 |
| 9.80 | QSARToolbox | 0 » -1 |
| 10.10 | OCHEM | 0 » -1 |
| 11.70 | OCHEM | -1 » -2 |
| 12.00 | IUPAC digitized pKa | -1 » -2 |