Molecule ID: mol29072

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(N)=O)C(C)C

InChI: InChI=1S/C22H39N6O6P/c1-12(2)7-16(21(31)28-18(20(23)30)8-17-9-24-11-25-17)10-35(33,34)15(6)27-22(32)19(13(3)4)26-14(5)29/h9,11-13,15-16,18-19H,7-8,10H2,1-6H3,(H2,23,30)(H,24,25)(H,26,29)(H,27,32)(H,28,31)(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
1.80 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization