Molecule ID: mol3464
SMILES: CNCC(O)c1ccc(O)cc1
InChI: InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.62 | IUPAC digitized pKa | 1 » 0 |
| 8.76 | OCHEM | 1 » 0 |
| 8.89 | AttenGpKa training set | 1 » 0 |
| 8.90 | QSARToolbox | 1 » 0 |
| 8.90 | QSARToolbox | 1 » 0 |
| 8.90 | IUPAC digitized pKa | 1 » 0 |
| 9.55 | IUPAC digitized pKa | 0 » -1 |
| 9.59 | IUPAC digitized pKa | 0 » -1 |
| 9.60 | OCHEM | 0 » -1 |
| 9.60 | OCHEM | 0 » -1 |
| 9.60 | OCHEM | 0 » -1 |
| 9.61 | IUPAC digitized pKa | 0 » -1 |
| 9.70 | IUPAC digitized pKa | 0 » -1 |
| 9.70 | OCHEM | 0 » -1 |
| 9.70 | OCHEM | 0 » -1 |
| 9.71 | IUPAC digitized pKa | 0 » -1 |
| 9.71 | QSARToolbox | 0 » -1 |
| 9.79 | QSARToolbox | 0 » -1 |
| 9.79 | IUPAC digitized pKa | 0 » -1 |