Molecule ID: mol5525
SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C
InChI: InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | IUPAC digitized pKa | 2 » 1 |
| 7.13 | IUPAC digitized pKa | -2 » -3 |