Molecule ID: mol1818
SMILES: CNCCc1ccc(O)cc1
InChI: InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.36 | OCHEM | 1 » 0 |
| 9.36 | IUPAC digitized pKa | 1 » 0 |
| 9.36 | Datawarrior | 1 » 0 |
| 9.36 | OCHEM | 1 » 0 |
| 9.36 | Hunt | 1 » 0 |
| 9.36 | OCHEM | 1 » 0 |
| 9.62 | AttenGpKa training set | 1 » 0 |
| 9.76 | IUPAC digitized pKa | 1 » 0 |
| 10.71 | IUPAC digitized pKa | 0 » -1 |
| 10.81 | AttenGpKa training set | 0 » -1 |