Molecule ID: mol30123
SMILES: CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
InChI: InChI=1S/C14H25N3O12P2/c1-3-24-8-27-30(20,21)26-7-9-12(29-31(22,23)25-4-2)11(18)13(28-9)17-6-5-10(15)16-14(17)19/h5-6,9,11-13,18H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)(H2,15,16,19)/t9-,11-,12-,13-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.25 | AttenGpKa training set | -1 » -2 |