Molecule ID: mol16565
SMILES: N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChI: InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | Baltruschat ChEMBL | 1 » 0 |
| 8.76 | OCHEM | 1 » 0 |
| 8.76 | Baltruschat ChEMBL | 1 » 0 |
| 8.76 | AttenGpKa training set | 1 » 0 |