Molecule ID: mol2615

SMILES: Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21

InChI: InChI=1S/C27H23ClN8O/c1-33-13-17(12-29)10-22(33)24-23-25-31-8-9-34(25)27(37)35(14-16-2-3-16)26(23)32-36(24)15-18-6-7-30-21-5-4-19(28)11-20(18)21/h4-7,10-11,13,16H,2-3,8-9,14-15H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.94 Manchester 2 » 1
5.48 Manchester 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization