Molecule ID: mol30154
SMILES: CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O
InChI: InChI=1S/C32H38N4O4/c1-8-20-16(4)24(13-27-21(9-2)18(6)31(39)35-27)33-26(20)15-29-23(11-12-30(37)38)17(5)25(34-29)14-28-22(10-3)19(7)32(40)36-28/h13-15,34H,8-12H2,1-7H3,(H,35,39)(H,36,40)(H,37,38)/b26-15-,27-13-,28-14-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.30 | AttenGpKa training set | 1 » 0 |