Molecule ID: mol3418
SMILES: NCC(O)c1ccc(O)cc1
InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.81 | IUPAC digitized pKa | 1 » 0 |
| 8.81 | Baltruschat ChEMBL | 1 » 0 |
| 8.81 | AttenGpKa training set | 1 » 0 |
| 9.53 | IUPAC digitized pKa | 0 » -1 |
| 9.55 | OCHEM | 0 » -1 |
| 9.55 | OCHEM | 0 » -1 |
| 9.57 | IUPAC digitized pKa | 0 » -1 |
| 9.66 | IUPAC digitized pKa | 0 » -1 |
| 9.70 | IUPAC digitized pKa | 0 » -1 |