Molecule ID: mol8411
SMILES: CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChI: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.82 | OCHEM | 1 » 0 |
| 8.90 | OCHEM | 1 » 0 |
| 8.90 | Baltruschat ChEMBL | 1 » 0 |
| 9.16 | IUPAC digitized pKa | 1 » 0 |
| 9.25 | QSARToolbox | 1 » 0 |
| 9.33 | AttenGpKa training set | 1 » 0 |
| 9.50 | IUPAC digitized pKa | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |