Molecule ID: mol14741
SMILES: CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
InChI: InChI=1S/C15H18N2O2S/c1-15(2,20)13(14(18)19)17-9-8-16-12(17)10-11-6-4-3-5-7-11/h3-9,13,20H,10H2,1-2H3,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | Datawarrior | 1 » 0 |
| 1.80 | OCHEM | 1 » 0 |
| 2.81 | Datawarrior | 1 » 0 |
| 6.98 | Datawarrior | 0 » -1 |
| 6.99 | OCHEM | 0 » -1 |
| 7.00 | Datawarrior | 0 » -1 |
| 10.35 | Datawarrior | -1 » -2 |
| 10.50 | Datawarrior | -1 » -2 |