Molecule ID: mol30208
SMILES: CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc(O)c1=O
InChI: InChI=1S/C33H36N6O9/c1-34(28(43)19-37-10-4-7-25(40)31(37)46)16-22-13-23(17-35(2)29(44)20-38-11-5-8-26(41)32(38)47)15-24(14-22)18-36(3)30(45)21-39-12-6-9-27(42)33(39)48/h4-15,40-42H,16-21H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.27 | AttenGpKa training set | 0 » -1 |