Molecule ID: mol2531
SMILES: c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
InChI: InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.91 | IUPAC digitized pKa | 1 » 0 |
| 8.91 | AttenGpKa training set | 1 » 0 |
| 8.91 | AttenGpKa training set | 1 » 0 |
| 8.96 | IUPAC digitized pKa | 1 » 0 |
| 9.70 | Hunt | 1 » 0 |