Molecule ID: mol30134
SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
InChI: InChI=1S/C15H26N2O13P2/c1-4-25-8-28-31(21,22)27-7-10-12(30-32(23,24)26-5-2)11(18)14(29-10)17-6-9(3)13(19)16-15(17)20/h6,10-12,14,18H,4-5,7-8H2,1-3H3,(H,21,22)(H,23,24)(H,16,19,20)/t10-,11-,12-,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.77 | AttenGpKa training set | -2 » -3 |