Molecule ID: mol16979
SMILES: C[C@@H]1[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO
InChI: InChI=1S/C34H36N4O5/c1-23(22-39)38-24(2)31(21-37(3)20-25-12-14-28(15-13-25)42-27-8-5-4-6-9-27)43-32-29(34(38)41)10-7-11-30(32)36-33(40)26-16-18-35-19-17-26/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,40)/t23-,24+,31-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.97 | OCHEM | 2 » 1 |
| 2.97 | Baltruschat ChEMBL | 2 » 1 |
| 7.16 | OCHEM | 1 » 0 |
| 7.16 | Baltruschat ChEMBL | 1 » 0 |