Molecule ID: mol5211
SMILES: CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChI: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.96 | IUPAC digitized pKa | 2 » 1 |
| 2.61 | AttenGpKa training set | 2 » 1 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 8.08 | IUPAC digitized pKa | 1 » 0 |
| 8.15 | AttenGpKa training set | 1 » 0 |
| 8.17 | OCHEM | 1 » 0 |
| 8.17 | OCHEM | 1 » 0 |
| 8.17 | OCHEM | 1 » 0 |