Molecule ID: mol1984
SMILES: CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.00 | AttenGpKa training set | 1 » 0 |
| 7.17 | QSARToolbox | 1 » 0 |
| 7.20 | IUPAC digitized pKa | 1 » 0 |
| 7.58 | OCHEM | 1 » 0 |
| 8.92 | IUPAC digitized pKa | 0 » -1 |
| 8.92 | Hunt | 0 » -1 |
| 8.92 | Baltruschat ChEMBL | 0 » -1 |
| 8.92 | AttenGpKa training set | 0 » -1 |