Molecule ID: mol258
SMILES: Cc1cccc(C)c1NC(=O)CCCCN
InChI: InChI=1S/C13H20N2O/c1-10-6-5-7-11(2)13(10)15-12(16)8-3-4-9-14/h5-7H,3-4,8-9,14H2,1-2H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.80 | OCHEM | 1 » 0 |
| 9.80 | Settimo | 1 » 0 |
| 9.80 | AttenGpKa training set | 1 » 0 |
| 9.81 | OCHEM | 1 » 0 |
| 9.81 | Baltruschat ChEMBL | 1 » 0 |