Molecule ID: mol30210
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2
InChI: InChI=1S/C39H44N2O8/c1-40-14-12-22-17-31(44-3)30(42)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)37(46-5)39(48-7)38(47-6)34(33)26(27)20-32(45-4)35(36)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.98 | AttenGpKa training set | 2 » 1 |