Molecule ID: mol19984

SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1

InChI: InChI=1S/C26H36F2N4O2/c1-17(33)32-21(12-18-10-19(27)13-20(28)11-18)22(34)15-31-26(8-6-5-7-9-26)24-14-23(25(2,3)4)29-16-30-24/h10-11,13-14,16,21-22,31,34H,5-9,12,15H2,1-4H3,(H,32,33)/t21-,22+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization