Molecule ID: 440343

IUPAC Name: (2S)-2-amino-3-(3,4-dihydroxypyridin-1-ium-1-yl)propanoic acid

Description: The molecule is a pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of a 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) and a 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion.

SMILES: [NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)O

SELFIES: [NH3+1][C@@H1][Branch1][S][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: -3.4