Molecule ID: 242

IUPAC Name: benzoate

Description: The molecule is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid.

SMILES: O=C([O-])c1ccccc1

SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1

Molecular Properties:
- Polar Surface Area: 40.1 Ų
- LogP: 2.5