Molecule ID: mol30179
SMILES: CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
InChI: InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13+,27-14-,29-15-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | AttenGpKa training set | 0 » -1 |
| 5.30 | AttenGpKa training set | 0 » -1 |