Molecule ID: mol30122
SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](C2C=CC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
InChI: InChI=1S/C15H25NO13P2/c1-3-24-8-27-30(20,21)26-7-10-14(29-31(22,23)25-4-2)12(18)13(28-10)9-5-6-11(17)16-15(9)19/h5-6,9-10,12-14,18H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)(H,16,17,19)/t9?,10-,12+,13+,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.26 | AttenGpKa training set | -2 » -3 |