Molecule ID: mol17944
SMILES: Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
InChI: InChI=1S/C16H18N4OS/c1-10-3-4-12-11(9-10)14(21)13-15(17-12)22-16(18-13)20-7-5-19(2)6-8-20/h3-4,9H,5-8H2,1-2H3,(H,17,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | AttenGpKa training set | 2 » 1 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | Baltruschat ChEMBL | 0 » -1 |
| 10.00 | AttenGpKa training set | 0 » -1 |
| 11.00 | AttenGpKa training set | 0 » -1 |