Molecule ID: mol5199
SMILES: CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChI: InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.19 | QSARToolbox | 1 » 0 |
| 3.22 | QSARToolbox | 1 » 0 |
| 3.22 | QSARToolbox | 1 » 0 |
| 3.30 | AttenGpKa training set | 1 » 0 |
| 3.32 | IUPAC digitized pKa | 1 » 0 |
| 3.33 | IUPAC digitized pKa | 1 » 0 |
| 7.73 | IUPAC digitized pKa | 0 » -1 |
| 7.80 | AttenGpKa training set | 0 » -1 |
| 7.82 | IUPAC digitized pKa | 0 » -1 |
| 7.93 | QSARToolbox | 0 » -1 |
| 7.93 | QSARToolbox | 0 » -1 |