Molecule ID: 25245811

IUPAC Name: (4S,5R)-5-azaniumyl-4-hydroxy-3-oxocyclohexene-1-carboxylate

Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid.

SMILES: N[C@@H]1CC(C(=O)O)=CC(=O)[C@H]1O

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

InChI: InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: -3.3