Molecule ID: mol17952
SMILES: CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
InChI: InChI=1S/C15H16N4OS/c1-18-6-8-19(9-7-18)15-17-12-13(20)10-4-2-3-5-11(10)16-14(12)21-15/h2-5H,6-9H2,1H3,(H,16,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | AttenGpKa training set | 2 » 1 |
| 8.60 | OCHEM | 0 » -1 |
| 8.60 | Baltruschat ChEMBL | 0 » -1 |
| 8.60 | AttenGpKa training set | 0 » -1 |
| 11.00 | AttenGpKa training set | 0 » -1 |