Molecule ID: mol8555
SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChI: InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.12 | IUPAC digitized pKa | 2 » 1 |
| 7.88 | IUPAC digitized pKa | 1 » 0 |
| 11.60 | IUPAC digitized pKa | 0 » -1 |