Molecule ID: mol133
SMILES: CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChI: InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.99 | AttenGpKa training set | 2 » 1 |
| 9.13 | IUPAC digitized pKa | 1 » 0 |
| 9.13 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.13 | OCHEM | 1 » 0 |
| 9.13 | OCHEM | 1 » 0 |
| 9.13 | QSARToolbox | 1 » 0 |
| 9.16 | OCHEM | 1 » 0 |
| 9.16 | QSARToolbox | 1 » 0 |
| 9.16 | QSARToolbox | 1 » 0 |
| 9.16 | QSARToolbox | 1 » 0 |
| 9.16 | IUPAC digitized pKa | 1 » 0 |
| 9.16 | IUPAC digitized pKa | 1 » 0 |
| 9.16 | Datawarrior | 1 » 0 |
| 9.16 | OCHEM | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.26 | OCHEM | 1 » 0 |
| 9.26 | OCHEM | 1 » 0 |
| 9.26 | OCHEM | 1 » 0 |
| 9.26 | Baltruschat ChEMBL | 1 » 0 |
| 9.26 | Baltruschat ChEMBL | 1 » 0 |
| 9.26 | Baltruschat ChEMBL | 1 » 0 |
| 9.26 | Settimo | 1 » 0 |
| 9.26 | Settimo | 1 » 0 |
| 9.31 | AttenGpKa training set | 1 » 0 |
| 9.48 | IUPAC digitized pKa | 1 » 0 |