Molecule ID: mol29078

SMILES: CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C

InChI: InChI=1S/C28H42N5O7P/c1-17(2)11-21(26(35)32-23(28(37)38)13-22-14-29-16-30-22)15-41(39,40)24(12-20-9-7-6-8-10-20)33-27(36)25(18(3)4)31-19(5)34/h6-10,14,16-18,21,23-25H,11-13,15H2,1-5H3,(H,29,30)(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)/t21?,23-,24?,25+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.76 AttenGpKa training set 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization