Molecule ID: mol90
SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.40 | OCHEM | 1 » 0 |
| 8.47 | QSARToolbox | 1 » 0 |
| 8.58 | QSARToolbox | 1 » 0 |
| 8.69 | QSARToolbox | 1 » 0 |
| 8.78 | QSARToolbox | 1 » 0 |
| 9.19 | Baltruschat ChEMBL | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.20 | Settimo | 1 » 0 |
| 9.20 | Settimo | 1 » 0 |
| 9.22 | IUPAC digitized pKa | 1 » 0 |
| 9.22 | OCHEM | 1 » 0 |
| 9.22 | OCHEM | 1 » 0 |
| 9.22 | Baltruschat ChEMBL | 1 » 0 |
| 9.22 | Baltruschat ChEMBL | 1 » 0 |
| 9.22 | QSARToolbox | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | Hunt | 1 » 0 |
| 9.24 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | Settimo | 1 » 0 |
| 9.25 | OCHEM | 1 » 0 |
| 9.25 | OCHEM | 1 » 0 |
| 9.25 | Baltruschat ChEMBL | 1 » 0 |
| 9.25 | Settimo | 1 » 0 |
| 9.25 | Settimo | 1 » 0 |
| 9.29 | AttenGpKa training set | 1 » 0 |
| 9.30 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |
| 9.36 | Baltruschat ChEMBL | 1 » 0 |
| 9.41 | Baltruschat ChEMBL | 1 » 0 |
| 9.54 | Baltruschat ChEMBL | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |