Molecule ID: 54691412

IUPAC Name: 4-[(E)-2-carboxyethenyl]-2-hydroxyphenolate

Description: The molecule is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a trans-caffeic acid.

SMILES: O=C(O)/C=C/c1ccc([O-])c(O)c1

SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2]

InChI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 1.8