Molecule ID: mol3345
SMILES: Nc1c(O)cccc1O
InChI: InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.10 | OCHEM | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | QSARToolbox | 1 » 0 |
| 5.10 | IUPAC digitized pKa | 1 » 0 |
| 5.10 | Datawarrior | 1 » 0 |
| 5.10 | OCHEM | 1 » 0 |
| 8.09 | IUPAC digitized pKa | 0 » -1 |
| 8.09 | AttenGpKa training set | 0 » -1 |
| 9.30 | IUPAC digitized pKa | 0 » -1 |
| 9.30 | Datawarrior | 0 » -1 |
| 9.30 | OCHEM | 0 » -1 |
| 9.30 | QSARToolbox | 0 » -1 |
| 9.30 | QSARToolbox | 0 » -1 |
| 9.30 | OCHEM | 0 » -1 |
| 9.35 | IUPAC digitized pKa | 0 » -1 |
| 9.35 | AttenGpKa training set | 0 » -1 |
| 11.30 | OCHEM | -1 » -2 |
| 11.58 | IUPAC digitized pKa | -1 » -2 |
| 11.58 | AttenGpKa training set | -1 » -2 |
| 11.60 | IUPAC digitized pKa | -1 » -2 |
| 11.60 | Datawarrior | -1 » -2 |
| 11.60 | QSARToolbox | -1 » -2 |
| 11.60 | QSARToolbox | -1 » -2 |