Molecule ID: mol125
SMILES: Nc1c2c(nc3ccccc13)CCCC2
InChI: InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.80 | OCHEM | 1 » 0 |
| 9.80 | OCHEM | 1 » 0 |
| 9.80 | Baltruschat ChEMBL | 1 » 0 |
| 9.80 | Baltruschat ChEMBL | 1 » 0 |
| 9.80 | Settimo | 1 » 0 |
| 9.80 | Settimo | 1 » 0 |
| 9.85 | OCHEM | 1 » 0 |
| 9.85 | Settimo | 1 » 0 |
| 9.85 | Settimo | 1 » 0 |
| 9.90 | AttenGpKa training set | 1 » 0 |
| 9.95 | QSARToolbox | 1 » 0 |
| 9.95 | IUPAC digitized pKa | 1 » 0 |
| 9.95 | OCHEM | 1 » 0 |
| 9.95 | Baltruschat ChEMBL | 1 » 0 |
| 10.00 | OCHEM | 1 » 0 |
| 10.00 | Baltruschat ChEMBL | 1 » 0 |
| 10.00 | Baltruschat ChEMBL | 1 » 0 |