Molecule ID: mol16231

SMILES: CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1

InChI: InChI=1S/C29H30F4N8O2/c1-34-28-37-17-36-25(39-28)20-7-5-12-35-27(20)43-19-9-10-22(30)21(16-19)26(42)38-23-15-18(29(31,32)33)8-11-24(23)41(4)14-6-13-40(2)3/h5,7-12,15-17H,6,13-14H2,1-4H3,(H,38,42)(H,34,36,37,39)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization