Molecule ID: mol130
SMILES: CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.10 | OCHEM | 1 » 0 |
| 10.10 | OCHEM | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | Settimo | 1 » 0 |
| 10.10 | Settimo | 1 » 0 |
| 10.33 | Baltruschat ChEMBL | 1 » 0 |