Molecule ID: mol640
SMILES: CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI: InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/t29-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.26 | Hunt | 1 » 0 |
| 2.26 | Hunt | 1 » 0 |
| 7.53 | Hunt | 0 » -1 |
| 7.53 | Hunt | 0 » -1 |