Molecule ID: mol7322
SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | Baltruschat ChEMBL | 2 » 1 |
| 3.23 | AttenGpKa training set | 1 » 0 |
| 5.81 | OCHEM | 1 » 0 |
| 6.60 | OCHEM | 1 » 0 |
| 6.94 | AttenGpKa training set | 1 » 0 |
| 7.07 | OCHEM | 1 » 0 |
| 7.07 | Baltruschat ChEMBL | 1 » 0 |
| 7.12 | QSARToolbox | 1 » 0 |
| 7.12 | IUPAC digitized pKa | 1 » 0 |
| 7.12 | OCHEM | 1 » 0 |
| 7.12 | OCHEM | 1 » 0 |
| 7.13 | QSARToolbox | 1 » 0 |
| 7.16 | OCHEM | 1 » 0 |
| 7.20 | QSARToolbox | 1 » 0 |
| 7.20 | Baltruschat ChEMBL | 1 » 0 |
| 7.26 | OCHEM | 1 » 0 |
| 7.26 | Baltruschat ChEMBL | 1 » 0 |
| 7.26 | Baltruschat ChEMBL | 1 » 0 |