zinc(2+) ion bis(3,4,5-trihydroxybenzoate)

• ChemBase ID: 111579
• Molecular Formular: C14H10O10Zn
• Molecular Mass: 403.6032
• Monoisotopic Mass: 401.95653852
• SMILES: [Zn+2].Oc1cc(cc(O)c1O)C(=O)[O-].Oc1cc(cc(O)c1O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc(O)c(c(c1)O)O.[O-]C(=O)c1cc(O)c(c(c1)O)O.[Zn+2]
• InChI: InChI=1S/2C7H6O5.Zn/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;/h2*1-2,8-10H,(H,11,12);/q;;+2/p-2
• InChIKey: RKSNLJBWLIWZID-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(3,4,5-trihydroxybenzoate)
• IUPAC Traditional name: zinc, ion (zn2+) digallate
• Synonyms: ZINC GALLATE

Database IDs

• PubChem SID: 162105785
• PubChem CID: 54684715

CALCULATED PROPERTIES

• Polarizability: 14.560103 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.941564
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8456376
• LogD (pH = 7.4): -2.480753
• Log P: 0.72013277
• Molar Refractivity: 50.093998 cm^3

DETAILS

MP Biomedicals - 05219946

MP Biomedicals Rare Chemical collection