Molecule ID: mol27309

SMILES: CC(C)C(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1

InChI: InChI=1S/C13H15N3O3/c1-9(2)13(3,8-14)15-12(17)10-4-6-11(7-5-10)16(18)19/h4-7,9H,1-3H3,(H,15,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-0.55 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization