Molecule ID: mol5319

SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O

InChI: InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.65 IUPAC digitized pKa 2 » 1
7.39 IUPAC digitized pKa 1 » 0
9.36 IUPAC digitized pKa 0 » -1
11.62 IUPAC digitized pKa -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization