Molecule ID: mol17949
SMILES: CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
InChI: InChI=1S/C19H26N4S2/c1-5-23(6-2)11-7-10-20-16-14-12-13(3)8-9-15(14)21-18-17(16)22-19(24-4)25-18/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | AttenGpKa training set | 3 » 2 |
| 5.30 | AttenGpKa training set | 2 » 1 |
| 7.90 | OCHEM | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | AttenGpKa training set | 1 » 0 |
| 12.00 | AttenGpKa training set | 1 » 0 |