Molecule ID: mol1111
SMILES: NCCc1ccc(O)c(O)c1
InChI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.87 | QSARToolbox | 1 » 0 |
| 8.87 | QSARToolbox | 1 » 0 |
| 8.87 | IUPAC digitized pKa | 1 » 0 |
| 8.87 | OCHEM | 1 » 0 |
| 8.87 | Hunt | 1 » 0 |
| 8.89 | Datawarrior | 1 » 0 |
| 8.89 | OCHEM | 1 » 0 |
| 8.90 | Baltruschat ChEMBL | 1 » 0 |
| 8.92 | IUPAC digitized pKa | 1 » 0 |
| 8.92 | QSARToolbox | 1 » 0 |
| 8.93 | OCHEM | 1 » 0 |
| 8.93 | IUPAC digitized pKa | 1 » 0 |
| 9.05 | AttenGpKa training set | 1 » 0 |
| 9.09 | QSARToolbox | 1 » 0 |
| 9.84 | OCHEM | 0 » -1 |
| 9.84 | Baltruschat ChEMBL | 0 » -1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | Baltruschat ChEMBL | 0 » -1 |
| 10.39 | QSARToolbox | 0 » -1 |
| 10.52 | AttenGpKa training set | 0 » -1 |
| 10.60 | QSARToolbox | 0 » -1 |
| 10.63 | IUPAC digitized pKa | 0 » -1 |
| 10.63 | Datawarrior | 0 » -1 |
| 10.63 | OCHEM | 0 » -1 |
| 10.63 | OCHEM | 0 » -1 |
| 10.63 | OCHEM | 0 » -1 |
| 10.63 | QSARToolbox | 0 » -1 |
| 10.63 | QSARToolbox | 0 » -1 |
| 11.98 | AttenGpKa training set | -1 » -2 |