Molecule ID: mol254
SMILES: Cc1cccc(C)c1NC(=O)CCCN
InChI: InChI=1S/C12H18N2O/c1-9-5-3-6-10(2)12(9)14-11(15)7-4-8-13/h3,5-6H,4,7-8,13H2,1-2H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.35 | OCHEM | 1 » 0 |
| 9.35 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | Settimo | 1 » 0 |
| 9.40 | AttenGpKa training set | 1 » 0 |