Molecule ID: 6971250

IUPAC Name: 2-hydroxy-4-nitrophenolate

Description: The molecule is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol.

SMILES: O=[N+]([O-])c1ccc([O-])c(O)c1

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

InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1

Molecular Properties:
- Polar Surface Area: 89.1 Ų
- LogP: 2.3