Molecule ID: mol2618

SMILES: Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12

InChI: InChI=1S/C26H23ClN6O4/c1-30-12-16(25(35)36)9-20(30)22-21-23(32(11-14-3-4-14)26(37)31(2)24(21)34)29-33(22)13-15-7-8-28-19-6-5-17(27)10-18(15)19/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,35,36)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.10 Manchester 1 » 0
4.67 Manchester 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization