Molecule ID: mol18472

SMILES: O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1

InChI: InChI=1S/C19H21N7O3/c27-17(13-1-3-15(4-2-13)23-18-20-9-11-25(18)28)22-14-5-7-16(8-6-14)24-19-21-10-12-26(19)29/h1-8,28-29H,9-12H2,(H,20,23)(H,21,24)(H,22,27)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization