Molecule ID: mol21261

SMILES: CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21

InChI: InChI=1S/C25H23N9O2/c1-34-20-13-6-5-12-19(20)21(17-9-3-2-4-10-17)28-22(23(34)35)29-25(36)27-18-11-7-8-16(14-18)15-26-24-30-32-33-31-24/h2-14,22H,15H2,1H3,(H2,27,29,36)(H2,26,30,31,32,33)/t22-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.90 OCHEM 0 » -1
5.90 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization