Molecule ID: mol244
SMILES: NCCS(=O)(=O)c1ccccc1
InChI: InChI=1S/C8H11NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | AvLiLuMoVe | 1 » 0 |
| 7.80 | Settimo | 1 » 0 |
| 8.50 | AttenGpKa training set | 1 » 0 |