Molecule ID: mol29073

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

InChI: InChI=1S/C22H38N5O7P/c1-12(2)7-16(20(29)27-18(22(31)32)8-17-9-23-11-24-17)10-35(33,34)15(6)26-21(30)19(13(3)4)25-14(5)28/h9,11-13,15-16,18-19H,7-8,10H2,1-6H3,(H,23,24)(H,25,28)(H,26,30)(H,27,29)(H,31,32)(H,33,34)/t15?,16?,18-,19+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization