Molecule ID: mol3927
SMILES: c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChI: InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.37 | IUPAC digitized pKa | 2 » 1 |
| 2.45 | IUPAC digitized pKa | 2 » 1 |
| 7.79 | AttenGpKa training set | 1 » 0 |
| 9.74 | AttenGpKa training set | 1 » 0 |
| 9.99 | IUPAC digitized pKa | 1 » 0 |
| 10.06 | IUPAC digitized pKa | 1 » 0 |
| 10.06 | Datawarrior | 1 » 0 |
| 10.06 | OCHEM | 1 » 0 |
| 10.06 | QSARToolbox | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.13 | IUPAC digitized pKa | 1 » 0 |
| 11.09 | IUPAC digitized pKa | 1 » 0 |