Molecule ID: mol15623
SMILES: CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChI: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.00 | Baltruschat ChEMBL | 1 » 0 |
| 9.00 | Baltruschat ChEMBL | 1 » 0 |
| 9.01 | OCHEM | 1 » 0 |
| 9.04 | AttenGpKa training set | 1 » 0 |
| 9.12 | QSARToolbox | 1 » 0 |
| 9.12 | OCHEM | 1 » 0 |
| 9.12 | Datawarrior | 1 » 0 |
| 9.12 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | AttenGpKa training set | 0 » -1 |
| 10.19 | OCHEM | 0 » -1 |