Molecule ID: mol30203
SMILES: O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
InChI: InChI=1S/C19H25N3O17P2/c23-10-2-1-7(17(28)20-10)15-14(27)16(9(37-15)6-35-40(30,31)32)39-41(33,34)36-5-8-12(25)13(26)18(38-8)22-4-3-11(24)21-19(22)29/h1-4,7-9,12-16,18,25-27H,5-6H2,(H,33,34)(H,20,23,28)(H,21,24,29)(H2,30,31,32)/t7?,8-,9-,12-,13-,14+,15+,16-,18-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | AttenGpKa training set | 1 » 0 |
| 6.44 | AttenGpKa training set | -2 » -3 |
| 8.99 | AttenGpKa training set | -3 » -4 |
| 9.63 | AttenGpKa training set | -3 » -4 |