Molecule ID: mol8438
SMILES: CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.65 | IUPAC digitized pKa | 1 » 0 |
| 6.65 | OCHEM | 1 » 0 |
| 6.65 | OCHEM | 1 » 0 |
| 6.65 | AttenGpKa training set | 1 » 0 |