zirconium(4+) ion tetrahydrogen carbonate

• ChemBase ID: 111627
• Molecular Formular: C4H4O12Zr
• Molecular Mass: 335.29136
• Monoisotopic Mass: 333.87497957
• SMILES: [Zr+4].OC(=O)[O-].OC(=O)[O-].OC(=O)[O-].OC(=O)[O-]
• Canonical SMILES: [O-]C(=O)O.[O-]C(=O)O.[O-]C(=O)O.[O-]C(=O)O.[Zr+4]
• InChI: InChI=1S/4CH2O3.Zr/c4*2-1(3)4;/h4*(H2,2,3,4);/q;;;;+4/p-4
• InChIKey: BSZKBMAGLBURDO-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrahydrogen carbonate
• IUPAC Traditional name: zirconium(4+) ion tetrabicarbonate
• Synonyms: ZIRCONIUM BASIC CARBONATE

Database IDs

• CAS Number: 57219-64-4
• PubChem SID: 162089396
• PubChem CID: 22645944

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 20.3353 cm^3
• Polarizability: 3.759794 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Donor: 1
• LogD (pH = 5.5): 0.142811