Molecule ID: mol588
SMILES: Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChI: InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.60 | Hunt | 1 » 0 |
| 10.91 | AttenGpKa training set | 1 » 0 |