Molecule ID: mol17938
SMILES: CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
InChI: InChI=1S/C17H22N4S2/c1-20(2)10-7-11-21(3)15-12-8-5-6-9-13(12)18-16-14(15)19-17(22-4)23-16/h5-6,8-9H,7,10-11H2,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.90 | AttenGpKa training set | 3 » 2 |
| 4.10 | AttenGpKa training set | 2 » 1 |
| 6.50 | OCHEM | 1 » 0 |
| 6.50 | Baltruschat ChEMBL | 1 » 0 |
| 6.50 | AttenGpKa training set | 1 » 0 |