Molecule ID: mol1135
SMILES: CNC[C@H](O)c1ccc(O)c(O)c1
InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | QSARToolbox | 1 » 0 |
| 8.59 | OCHEM | 1 » 0 |
| 8.59 | Baltruschat ChEMBL | 1 » 0 |
| 8.63 | QSARToolbox | 1 » 0 |
| 8.71 | OCHEM | 1 » 0 |
| 8.71 | Hunt | 1 » 0 |
| 8.73 | AttenGpKa training set | 1 » 0 |
| 9.50 | OCHEM | 0 » -1 |
| 9.50 | Baltruschat ChEMBL | 0 » -1 |
| 9.90 | Baltruschat ChEMBL | 0 » -1 |
| 10.14 | AttenGpKa training set | 0 » -1 |