(4-carboxyphenyl)mercurol

• ChemBase ID: 1446
• Molecular Formular: C7H6HgO3
• Molecular Mass: 338.71074
• Monoisotopic Mass: 340.00233705
• SMILES: O[Hg]c1ccc(cc1)C(=O)O
• Canonical SMILES: O[Hg]c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1
• InChIKey: WMHRYLDWLOGHSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-carboxyphenyl)mercurol
• IUPAC Traditional name: 4-(hydroxymercury)benzoic acid
• Synonyms: 4-(Hydroxymercury)Benzoic Acid

Database IDs

• PubChem SID: 46506059; 160964905
• PubChem CID: 14309

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8617046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7623521
• LogD (pH = 7.4): -3.421009
• Log P: -0.1181
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 20.828798 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.43
• LOG S: -0.81
• Solubility (Water): 5.22e+01 g/l

DETAILS

DrugBank - DB01671

Drug information: experimental