(4-carboxyphenyl)mercury

• ChemBase ID: 3605
• Molecular Formular: C7H5HgO2
• Molecular Mass: 321.7034
• Monoisotopic Mass: 322.9995974
• SMILES: OC(=O)c1ccc([Hg])cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)[Hg]
• InChI: InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9)
• InChIKey: FVFZSVRSDNUCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-carboxyphenyl)mercury
• IUPAC Traditional name: p-mercuribenzoic acid
• Synonyms: Mercuribenzoic Acid

Database IDs

• PubChem SID: 160967043; 46507167
• PubChem CID: 8747

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0240636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0694151
• LogD (pH = 7.4): -2.783269
• Log P: 0.4181
• Molar Refractivity: 32.7305 cm^3
• Polarizability: 19.75543 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.56
• LOG S: -0.83
• Solubility (Water): 4.77e+01 g/l

DETAILS

DrugBank - DB03975

Drug information: experimental