Molecule ID: 25244469

IUPAC Name: 1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate

Description: The molecule is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a L-arogenic acid.

SMILES: N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-]

SELFIES: [N][C@@H1][Branch2][Ring1][Ring2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: -1.8