Molecule ID: mol1138
SMILES: CNCCc1ccc(O)c(O)c1
InChI: InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.78 | IUPAC digitized pKa | 1 » 0 |
| 8.78 | AttenGpKa training set | 1 » 0 |
| 8.84 | Datawarrior | 1 » 0 |
| 8.84 | OCHEM | 1 » 0 |
| 8.86 | QSARToolbox | 1 » 0 |
| 8.86 | IUPAC digitized pKa | 1 » 0 |
| 8.90 | QSARToolbox | 1 » 0 |
| 8.90 | IUPAC digitized pKa | 1 » 0 |
| 8.90 | OCHEM | 1 » 0 |
| 8.90 | Hunt | 1 » 0 |
| 8.90 | OCHEM | 1 » 0 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | Baltruschat ChEMBL | 0 » -1 |
| 10.60 | OCHEM | 0 » -1 |
| 10.61 | IUPAC digitized pKa | 0 » -1 |
| 10.61 | Datawarrior | 0 » -1 |
| 10.61 | OCHEM | 0 » -1 |