Molecule ID: mol384
SMILES: O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1
InChI: InChI=1S/C21H23N3OS/c25-20(15-24-11-4-1-5-12-24)23-21-22-14-18(26-21)13-17-9-6-8-16-7-2-3-10-19(16)17/h2-3,6-10,14H,1,4-5,11-13,15H2,(H,22,23,25)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.20 | OCHEM | 1 » 0 |
| 7.20 | Settimo | 1 » 0 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | Settimo | 0 » -1 |
| 10.50 | AttenGpKa training set | 0 » -1 |