Molecule ID: mol20159

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

InChI: InChI=1S/C25H27N5O4/c26-13-17-1-2-18-3-4-25(32)30(21(18)11-17)8-7-29-6-5-20(22(31)16-29)28-14-19-12-23-24(15-27-19)34-10-9-33-23/h1-4,11-12,15,20,22,28,31H,5-10,14,16H2/t20-,22+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization