Molecule ID: mol101
SMILES: CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChI: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | Baltruschat ChEMBL | 2 » 1 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | Hunt | 1 » 0 |
| 8.80 | Baltruschat ChEMBL | 1 » 0 |
| 8.80 | Baltruschat ChEMBL | 1 » 0 |
| 9.21 | OCHEM | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |
| 9.53 | OCHEM | 1 » 0 |
| 9.53 | Baltruschat ChEMBL | 1 » 0 |
| 9.53 | Settimo | 1 » 0 |
| 9.55 | AttenGpKa training set | 1 » 0 |