Molecule ID: mol29076

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

InChI: InChI=1S/C25H36N5O7P/c1-15(2)22(28-17(4)31)24(33)30-21(10-18-8-6-5-7-9-18)38(36,37)13-16(3)23(32)29-20(25(34)35)11-19-12-26-14-27-19/h5-9,12,14-16,20-22H,10-11,13H2,1-4H3,(H,26,27)(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)/t16?,20-,21?,22+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization