Molecule ID: mol29067

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

InChI: InChI=1S/C20H37N6O5P/c1-11(2)6-14(9-32(30,31)13(5)25-20(29)17(21)12(3)4)19(28)26-16(18(22)27)7-15-8-23-10-24-15/h8,10-14,16-17H,6-7,9,21H2,1-5H3,(H2,22,27)(H,23,24)(H,25,29)(H,26,28)(H,30,31)/t13?,14?,16-,17+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization