Molecule ID: mol14600

SMILES: CC(=O)Nc1ccc(C2CCCN2C)cn1

InChI: InChI=1S/C12H17N3O/c1-9(16)14-12-6-5-10(8-13-12)11-4-3-7-15(11)2/h5-6,8,11H,3-4,7H2,1-2H3,(H,13,14,16)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.20 Datawarrior 2 » 1
2.20 OCHEM 2 » 1
2.20 QSARToolbox 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization