Molecule ID: mol8541
SMILES: N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChI: InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.96 | IUPAC digitized pKa | 2 » 1 |
| 5.36 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | IUPAC digitized pKa | 0 » -1 |