Molecule ID: mol2399
SMILES: COc1cc(N)cc(OC)c1
InChI: InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.50 | IUPAC digitized pKa | 1 » 0 |
| 3.56 | IUPAC digitized pKa | 1 » 0 |
| 3.63 | IUPAC digitized pKa | 1 » 0 |
| 3.70 | IUPAC digitized pKa | 1 » 0 |
| 3.78 | IUPAC digitized pKa | 1 » 0 |
| 3.82 | QSARToolbox | 1 » 0 |
| 3.82 | IUPAC digitized pKa | 1 » 0 |
| 3.82 | OCHEM | 1 » 0 |
| 3.82 | Hunt | 1 » 0 |
| 3.82 | OCHEM | 1 » 0 |
| 3.82 | AttenGpKa training set | 1 » 0 |
| 3.86 | IUPAC digitized pKa | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.86 | OCHEM | 1 » 0 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 4.04 | IUPAC digitized pKa | 1 » 0 |
| 4.13 | IUPAC digitized pKa | 1 » 0 |
| 4.22 | IUPAC digitized pKa | 1 » 0 |