Molecule ID: mol12890
SMILES: NCCC#CC#CCCC(=O)O
InChI: InChI=1S/C9H11NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h5-8,10H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.12 | OCHEM | 1 » 0 |
| 4.12 | Datawarrior | 1 » 0 |
| 9.27 | Datawarrior | 0 » -1 |
| 9.27 | QSARToolbox | 0 » -1 |
| 9.27 | OCHEM | 0 » -1 |