Molecule ID: mol20164

SMILES: N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1

InChI: InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2/t20-,21+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization