Molecule ID: mol53
SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
InChI: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.52 | AttenGpKa training set | 1 » 0 |
| 7.48 | OCHEM | 1 » 0 |
| 7.48 | Baltruschat ChEMBL | 1 » 0 |
| 7.48 | Settimo | 1 » 0 |
| 7.69 | Baltruschat ChEMBL | 1 » 0 |
| 7.69 | Baltruschat ChEMBL | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |