Molecule ID: mol5403
SMILES: COC(=O)[C@@H](N)Cc1cnc[nH]1
InChI: InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.01 | IUPAC digitized pKa | 2 » 1 |
| 5.16 | IUPAC digitized pKa | 2 » 1 |
| 5.20 | AttenGpKa training set | 2 » 1 |
| 5.35 | IUPAC digitized pKa | 2 » 1 |
| 5.38 | IUPAC digitized pKa | 2 » 1 |
| 5.38 | QSARToolbox | 2 » 1 |
| 5.39 | IUPAC digitized pKa | 2 » 1 |
| 5.39 | IUPAC digitized pKa | 2 » 1 |
| 5.51 | IUPAC digitized pKa | 2 » 1 |
| 5.84 | IUPAC digitized pKa | 2 » 1 |
| 7.06 | IUPAC digitized pKa | 1 » 0 |
| 7.10 | AttenGpKa training set | 1 » 0 |
| 7.23 | IUPAC digitized pKa | 1 » 0 |
| 7.30 | IUPAC digitized pKa | 1 » 0 |
| 7.33 | QSARToolbox | 1 » 0 |
| 7.33 | IUPAC digitized pKa | 1 » 0 |
| 7.34 | IUPAC digitized pKa | 1 » 0 |
| 7.58 | IUPAC digitized pKa | 1 » 0 |
| 7.60 | IUPAC digitized pKa | 1 » 0 |
| 8.02 | IUPAC digitized pKa | 1 » 0 |