Molecule ID: mol4115
SMILES: CCCCNc1ccnc(S)n1
InChI: InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | Datawarrior | 1 » 0 |
| 3.20 | OCHEM | 1 » 0 |
| 11.13 | Datawarrior | 0 » -1 |
| 11.13 | OCHEM | 0 » -1 |
| 11.15 | IUPAC digitized pKa | 0 » -1 |