Molecule ID: mol12613

SMILES: NC(=O)CCCc1ccncc1

InChI: InChI=1S/C9H12N2O/c10-9(12)3-1-2-8-4-6-11-7-5-8/h4-7H,1-3H2,(H2,10,12)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.64 QSARToolbox 1 » 0
5.64 OCHEM 1 » 0
5.64 Datawarrior 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization