Molecule ID: mol30200

SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2

InChI: InChI=1S/C38H42N2O6/c1-39-16-14-23-19-33(42-3)31(41)21-27(23)29(39)18-22-10-12-24(13-11-22)46-32-9-7-8-25-28(32)20-30-34-26(15-17-40(30)2)36(43-4)38(45-6)37(44-5)35(25)34/h7-13,19,21,29-30,41H,14-18,20H2,1-6H3/t29-,30-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.60 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization