Molecule ID: mol1309
SMILES: O=C(O)CCSCc1ccccc1
InChI: InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.46 | OCHEM | 0 » -1 |
| 4.46 | Hunt | 0 » -1 |
| 4.46 | OCHEM | 0 » -1 |
| 4.46 | OCHEM | 0 » -1 |
| 4.46 | AttenGpKa training set | 0 » -1 |
| 4.46 | QSARToolbox | 0 » -1 |