Molecule ID: mol136
SMILES: CN(C)CCCN1c2ccccc2Sc2ccccc21
InChI: InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.92 | QSARToolbox | 1 » 0 |
| 9.00 | QSARToolbox | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.28 | OCHEM | 1 » 0 |
| 9.28 | Baltruschat ChEMBL | 1 » 0 |
| 9.28 | Settimo | 1 » 0 |
| 9.28 | Settimo | 1 » 0 |
| 9.34 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | IUPAC digitized pKa | 1 » 0 |
| 9.40 | IUPAC digitized pKa | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | Hunt | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.42 | Baltruschat ChEMBL | 1 » 0 |
| 9.49 | AttenGpKa training set | 1 » 0 |
| 9.52 | IUPAC digitized pKa | 1 » 0 |