Molecule ID: mol5380
SMILES: CC(C)C[C@H](N)C(=O)NCC(=O)O
InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.15 | IUPAC digitized pKa | 1 » 0 |
| 3.18 | QSARToolbox | 1 » 0 |
| 3.19 | IUPAC digitized pKa | 1 » 0 |
| 3.25 | IUPAC digitized pKa | 1 » 0 |
| 7.65 | IUPAC digitized pKa | 0 » -1 |
| 7.96 | AttenGpKa training set | 0 » -1 |
| 8.00 | IUPAC digitized pKa | 0 » -1 |
| 8.13 | IUPAC digitized pKa | 0 » -1 |
| 8.28 | IUPAC digitized pKa | 0 » -1 |