Molecule ID: mol30216
SMILES: CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
InChI: InChI=1S/C28H49N11O9/c1-31-17(25(43)36-18(5-2-10-29)26(44)37-19-7-4-14-39(48)28(19)46)6-3-13-38(47)22(41)9-12-33-21(40)8-11-34-27(45)23(30)24(42)20-15-32-16-35-20/h15-19,23-24,31,42,47-48H,2-14,29-30H2,1H3,(H,32,35)(H,33,40)(H,34,45)(H,36,43)(H,37,44)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.09 | AttenGpKa training set | 3 » 2 |
| 8.01 | AttenGpKa training set | 2 » 1 |
| 9.07 | AttenGpKa training set | 0 » -1 |
| 10.03 | AttenGpKa training set | -1 » -2 |
| 10.73 | AttenGpKa training set | -1 » -2 |
| 10.79 | AttenGpKa training set | -1 » -2 |
| 13.50 | AttenGpKa training set | -2 » -3 |