Molecule ID: mol419
SMILES: CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChI: InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.79 | OCHEM | 1 » 0 |
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | Settimo | 1 » 0 |
| 9.50 | Settimo | 1 » 0 |
| 9.61 | OCHEM | 1 » 0 |
| 9.61 | Baltruschat ChEMBL | 1 » 0 |