Molecule ID: mol30209

SMILES: C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1

InChI: InChI=1S/C34H38N6O8/c1-23(17-38-11-5-8-27(41)32(38)46)35(2)18-24-14-25(19-36(3)30(44)21-39-12-6-9-28(42)33(39)47)16-26(15-24)20-37(4)31(45)22-40-13-7-10-29(43)34(40)48/h5-16,41-43H,1,17-22H2,2-4H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.98 AttenGpKa training set -2 » -3
9.49 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization