Molecule ID: mol1042
SMILES: CCOc1cccc(N)c1
InChI: InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | QSARToolbox | 1 » 0 |
| 4.13 | IUPAC digitized pKa | 1 » 0 |
| 4.13 | QSARToolbox | 1 » 0 |
| 4.15 | Datawarrior | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 4.16 | OCHEM | 1 » 0 |
| 4.17 | OCHEM | 1 » 0 |
| 4.17 | OCHEM | 1 » 0 |
| 4.17 | AttenGpKa training set | 1 » 0 |
| 4.17 | QSARToolbox | 1 » 0 |
| 4.18 | QSARToolbox | 1 » 0 |
| 4.18 | IUPAC digitized pKa | 1 » 0 |
| 4.18 | OCHEM | 1 » 0 |
| 4.18 | Hunt | 1 » 0 |