Molecule ID: mol28
SMILES: NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChI: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.34 | OCHEM | 0 » -1 |
| 3.50 | OCHEM | 0 » -1 |
| 3.50 | Settimo | 0 » -1 |
| 3.50 | Settimo | 0 » -1 |
| 3.51 | Baltruschat ChEMBL | 0 » -1 |
| 3.52 | OCHEM | 0 » -1 |
| 3.52 | OCHEM | 0 » -1 |
| 3.52 | Settimo | 0 » -1 |
| 3.60 | OCHEM | 0 » -1 |
| 3.61 | OCHEM | 0 » -1 |
| 3.62 | OCHEM | 0 » -1 |
| 3.62 | Datawarrior | 0 » -1 |
| 3.65 | OCHEM | 0 » -1 |
| 3.65 | OCHEM | 0 » -1 |
| 3.65 | OCHEM | 0 » -1 |
| 3.76 | AttenGpKa training set | 0 » -1 |
| 3.90 | OCHEM | 0 » -1 |
| 3.90 | Baltruschat ChEMBL | 0 » -1 |
| 3.90 | QSARToolbox | 0 » -1 |
| 3.96 | Baltruschat ChEMBL | 0 » -1 |
| 4.50 | Baltruschat ChEMBL | 0 » -1 |
| 4.70 | Baltruschat ChEMBL | 0 » -1 |
| 4.70 | Baltruschat ChEMBL | 0 » -1 |
| 10.15 | OCHEM | -1 » -2 |
| 10.24 | OCHEM | -1 » -2 |
| 10.32 | AttenGpKa training set | -1 » -2 |
| 10.40 | OCHEM | -1 » -2 |
| 10.40 | OCHEM | -1 » -2 |
| 10.46 | Datawarrior | -1 » -2 |
| 10.46 | OCHEM | -1 » -2 |
| 10.46 | Baltruschat ChEMBL | -1 » -2 |
| 10.63 | OCHEM | -1 » -2 |
| 10.63 | Baltruschat ChEMBL | -1 » -2 |