Molecule ID: mol11412
SMILES: Nc1c(C(=O)O)ncn1C1CCCCC1
InChI: InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.13 | AttenGpKa training set | 1 » 0 |
| 3.17 | IUPAC digitized pKa | 1 » 0 |
| 3.18 | IUPAC digitized pKa | 1 » 0 |
| 6.94 | IUPAC digitized pKa | 0 » -1 |
| 6.98 | AttenGpKa training set | 0 » -1 |
| 7.29 | IUPAC digitized pKa | 0 » -1 |