Molecule ID: mol17450
SMILES: CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChI: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.10 | AttenGpKa training set | 1 » 0 |
| 4.69 | OCHEM | 0 » -1 |
| 4.95 | OCHEM | 0 » -1 |
| 4.95 | Baltruschat ChEMBL | 0 » -1 |
| 5.10 | Baltruschat ChEMBL | 0 » -1 |
| 5.30 | AttenGpKa training set | 0 » -1 |