Molecule ID: mol23169
SMILES: CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12
InChI: InChI=1S/C16H17NO3/c1-3-17(4-2)15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(19)20/h5-10H,3-4H2,1-2H3,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.27 | AttenGpKa training set | 1 » 0 |
| 4.00 | AttenGpKa training set | 0 » -1 |