Molecule ID: mol2595
SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChI: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.98 | QSARToolbox | 1 » 0 |
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 6.13 | IUPAC digitized pKa | 1 » 0 |
| 6.18 | AttenGpKa training set | 1 » 0 |
| 6.25 | Baltruschat ChEMBL | 1 » 0 |
| 6.40 | IUPAC digitized pKa | 1 » 0 |
| 6.40 | Jensen | 1 » 0 |
| 6.43 | OCHEM | 1 » 0 |
| 6.43 | OCHEM | 1 » 0 |
| 6.69 | QSARToolbox | 1 » 0 |
| 7.60 | QSARToolbox | 1 » 0 |
| 8.07 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |