Molecule ID: mol19
SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChI: InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.01 | OCHEM | 0 » -1 |
| 3.01 | Settimo | 0 » -1 |
| 3.14 | OCHEM | 0 » -1 |
| 3.16 | OCHEM | 0 » -1 |
| 3.40 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.40 | OCHEM | 0 » -1 |
| 3.40 | OCHEM | 0 » -1 |
| 3.40 | OCHEM | 0 » -1 |
| 3.40 | OCHEM | 0 » -1 |
| 3.40 | Baltruschat ChEMBL | 0 » -1 |
| 3.40 | AttenGpKa training set | 0 » -1 |
| 5.80 | QSARToolbox | 0 » -1 |