Molecule ID: mol367
SMILES: CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChI: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.60 | OCHEM | 0 » -1 |
| 3.60 | Settimo | 0 » -1 |
| 3.60 | Settimo | 0 » -1 |
| 3.83 | OCHEM | 0 » -1 |
| 3.83 | AttenGpKa training set | 0 » -1 |
| 4.00 | Baltruschat ChEMBL | 0 » -1 |