Molecule ID: mol20161

SMILES: COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1

InChI: InChI=1S/C24H28FN5O4/c1-32-17-2-3-20-21(11-17)30(24(31)14-28-20)7-6-29-5-4-19(18(25)15-29)27-12-16-10-22-23(13-26-16)34-9-8-33-22/h2-3,10-11,13-14,18-19,27H,4-9,12,15H2,1H3/t18-,19-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization