Molecule ID: mol30062
SMILES: Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.38 | AttenGpKa training set | 1 » 0 |
| 3.46 | AttenGpKa training set | 0 » -1 |
| 3.87 | OCHEM | 0 » -1 |
| 4.76 | OCHEM | -1 » -2 |
| 4.98 | AttenGpKa training set | -1 » -2 |
| 7.98 | OCHEM | -2 » -3 |
| 8.19 | AttenGpKa training set | -2 » -3 |
| 8.26 | AttenGpKa training set | -2 » -3 |