Molecule ID: mol550
SMILES: N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChI: InChI=1S/C27H31Cl2N3O3/c28-24-6-5-23(16-25(24)29)35-22-9-11-31(12-10-22)18-21-7-13-32(14-8-21)26(27(33)34)15-19-1-3-20(17-30)4-2-19/h1-6,16,21-22,26H,7-15,18H2,(H,33,34)/t26-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.90 | Hunt | 0 » -1 |
| 8.90 | Hunt | 0 » -1 |
| 8.90 | Hunt | 0 » -1 |
| 8.90 | Hunt | 0 » -1 |