Molecule ID: mol3463
SMILES: CNCC(O)c1cccc(O)c1
InChI: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.62 | AttenGpKa training set | 1 » 0 |
| 8.77 | Datawarrior | 1 » 0 |
| 8.77 | OCHEM | 1 » 0 |
| 8.86 | QSARToolbox | 1 » 0 |
| 8.86 | IUPAC digitized pKa | 1 » 0 |
| 8.88 | OCHEM | 1 » 0 |
| 8.88 | OCHEM | 1 » 0 |
| 8.89 | IUPAC digitized pKa | 1 » 0 |
| 9.80 | OCHEM | 0 » -1 |
| 9.84 | Datawarrior | 0 » -1 |
| 9.84 | OCHEM | 0 » -1 |
| 10.45 | AttenGpKa training set | 0 » -1 |