Molecule ID: mol35729

SMILES: O=C(NC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1

InChI: InChI=1S/C23H19N5O/c29-23(15-8-2-1-3-9-15)28-20(22-26-18-12-6-7-13-19(18)27-22)14-21-24-16-10-4-5-11-17(16)25-21/h1-13,20H,14H2,(H,24,25)(H,26,27)(H,28,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization