Molecule ID: mol17942
SMILES: CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
InChI: InChI=1S/C17H22N4OS/c1-4-21(5-2)9-8-18-17-20-14-15(22)12-10-11(3)6-7-13(12)19-16(14)23-17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | AttenGpKa training set | 2 » 1 |
| 8.40 | OCHEM | 1 » 0 |
| 8.40 | Baltruschat ChEMBL | 1 » 0 |
| 8.40 | AttenGpKa training set | 1 » 0 |
| 10.50 | AttenGpKa training set | 0 » -1 |