Molecule ID: mol126
SMILES: CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.61 | AttenGpKa training set | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.65 | OCHEM | 1 » 0 |
| 8.67 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.72 | OCHEM | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | Baltruschat ChEMBL | 1 » 0 |
| 9.82 | AttenGpKa training set | 0 » -1 |
| 10.00 | OCHEM | -1 » -2 |
| 10.10 | OCHEM | -1 » -2 |
| 10.84 | AttenGpKa training set | -1 » -2 |
| 11.10 | OCHEM | -1 » -2 |
| 11.10 | Baltruschat ChEMBL | -1 » -2 |
| 11.20 | OCHEM | -1 » -2 |