Molecule ID: mol21259

SMILES: Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1

InChI: InChI=1S/C25H23N9O2/c1-15-12-13-17(14-19(15)27-24-30-32-33-31-24)26-25(36)29-22-23(35)34(2)20-11-7-6-10-18(20)21(28-22)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H2,26,29,36)(H2,27,30,31,32,33)/t22-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.37 OCHEM 2 » 1
1.37 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization