Molecule ID: mol23366
SMILES: O=C(O)C(S)Cc1ccccc1
InChI: InChI=1S/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.56 | AttenGpKa training set | 0 » -1 |
| 9.90 | AttenGpKa training set | -1 » -2 |