Molecule ID: mol618
SMILES: CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChI: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.86 | Baltruschat ChEMBL | 1 » 0 |
| 1.88 | Baltruschat ChEMBL | 1 » 0 |
| 2.17 | AttenGpKa training set | 1 » 0 |
| 2.23 | Baltruschat ChEMBL | 1 » 0 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 5.07 | OCHEM | 0 » -1 |
| 5.07 | OCHEM | 0 » -1 |
| 5.30 | OCHEM | 0 » -1 |
| 5.30 | Baltruschat ChEMBL | 0 » -1 |
| 5.30 | Jensen | 0 » -1 |
| 5.30 | AttenGpKa training set | 0 » -1 |
| 6.30 | OCHEM | 0 » -1 |
| 6.30 | Hunt | 0 » -1 |
| 6.30 | Baltruschat ChEMBL | 0 » -1 |
| 6.50 | Baltruschat ChEMBL | 0 » -1 |
| 7.43 | Baltruschat ChEMBL | 0 » -1 |