Molecule ID: mol17953
SMILES: CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
InChI: InChI=1S/C18H24N4S2/c1-4-22(5-2)12-8-11-19-15-13-9-6-7-10-14(13)20-17-16(15)21-18(23-3)24-17/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | AttenGpKa training set | 3 » 2 |
| 5.90 | AttenGpKa training set | 2 » 1 |
| 7.50 | OCHEM | 1 » 0 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |
| 7.50 | AttenGpKa training set | 1 » 0 |
| 12.00 | AttenGpKa training set | 1 » 0 |