Molecule ID: mol3417
SMILES: NCC(O)c1cccc(O)c1
InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.67 | IUPAC digitized pKa | 1 » 0 |
| 8.67 | AttenGpKa training set | 1 » 0 |
| 9.50 | OCHEM | 0 » -1 |
| 9.50 | OCHEM | 0 » -1 |
| 9.56 | IUPAC digitized pKa | 0 » -1 |
| 9.63 | IUPAC digitized pKa | 0 » -1 |