Molecule ID: mol9778
SMILES: COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChI: InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.80 | IUPAC digitized pKa | 1 » 0 |
| 1.65 | IUPAC digitized pKa | 1 » 0 |
| 1.65 | IUPAC digitized pKa | 1 » 0 |
| 1.66 | IUPAC digitized pKa | -1 » -2 |
| 1.69 | IUPAC digitized pKa | -1 » -2 |
| 1.69 | IUPAC digitized pKa | -1 » -2 |
| 1.70 | IUPAC digitized pKa | -1 » -2 |
| 1.71 | IUPAC digitized pKa | -1 » -2 |
| 1.90 | IUPAC digitized pKa | -1 » -2 |
| 2.30 | IUPAC digitized pKa | 0 » -1 |
| 2.40 | IUPAC digitized pKa | 0 » -1 |
| 2.47 | IUPAC digitized pKa | 0 » -1 |
| 2.50 | IUPAC digitized pKa | 0 » -1 |
| 2.94 | IUPAC digitized pKa | 0 » -1 |
| 2.95 | IUPAC digitized pKa | 0 » -1 |
| 2.95 | IUPAC digitized pKa | 0 » -1 |
| 2.96 | IUPAC digitized pKa | 0 » -1 |
| 2.98 | IUPAC digitized pKa | 0 » -1 |
| 3.00 | IUPAC digitized pKa | 0 » -1 |
| 9.67 | IUPAC digitized pKa | -2 » -3 |
| 9.71 | IUPAC digitized pKa | -2 » -3 |
| 9.73 | IUPAC digitized pKa | -2 » -3 |
| 10.23 | IUPAC digitized pKa | -2 » -3 |
| 10.33 | IUPAC digitized pKa | -2 » -3 |
| 10.45 | IUPAC digitized pKa | -2 » -3 |
| 10.59 | IUPAC digitized pKa | -2 » -3 |
| 10.76 | IUPAC digitized pKa | -2 » -3 |