Molecule ID: mol474
SMILES: O=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChI: InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.04 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.04 | OCHEM | 0 » -1 |
| 3.04 | OCHEM | 0 » -1 |
| 3.04 | Hunt | 0 » -1 |
| 3.04 | OCHEM | 0 » -1 |
| 3.04 | OCHEM | 0 » -1 |
| 3.04 | OCHEM | 0 » -1 |
| 3.60 | AttenGpKa training set | 0 » -1 |