Molecule ID: mol4489
SMILES: NCCn1cnc2ccccc21
InChI: InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.22 | AttenGpKa training set | 2 » 1 |
| 4.27 | IUPAC digitized pKa | 2 » 1 |
| 8.12 | AttenGpKa training set | 1 » 0 |
| 8.20 | IUPAC digitized pKa | 1 » 0 |