Molecule ID: mol17947
SMILES: CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1
InChI: InChI=1S/C16H20N4OS/c1-3-20(4-2)10-9-17-16-19-13-14(21)11-7-5-6-8-12(11)18-15(13)22-16/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | AttenGpKa training set | 2 » 1 |
| 9.30 | OCHEM | 0 » -1 |
| 9.30 | Baltruschat ChEMBL | 0 » -1 |
| 9.30 | AttenGpKa training set | 0 » -1 |