Molecule ID: 20501

IUPAC Name: 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

Description: The molecule is a derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of a stipitatate(2-) and a stipitatate(1-). It derives from a hydride of a cyclohepta-1,3,5-triene.

SMILES: O=C(O)c1cc(O)c(O)cc(=O)c1

SELFIES: [O][=C][Branch1][C][O][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Ring1][#Branch2]

InChI: InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: -0.4