tris($l^{3}-nickel(3+) ion) heptahydrate triphosphate

• ChemBase ID: 110785
• Molecular Formular: H14Ni3O19P3
• Molecular Mass: 587.101243
• Monoisotopic Mass: 584.74024182
• SMILES: O.O.O.O.O.O.O.[Ni+3].[Ni+3].[Ni+3].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].O.O.O.O.O.O.O.[Ni+3].[Ni+3].[Ni+3]
• InChI: InChI=1S/3Ni.3H3O4P.7H2O/c;;;3*1-5(2,3)4;;;;;;;/h;;;3*(H3,1,2,3,4);7*1H2/q3*+3;;;;;;;;;;/p-9
• InChIKey: YXECDIICVCKQSJ-UHFFFAOYSA-E

NAMES AND DATABASE IDS

Names

• IUPAC name: tris($l^{3}-nickel(3+) ion) heptahydrate triphosphate
• IUPAC Traditional name: trinickel(3+) heptahydrate triphosphate
• Synonyms: NICKEL PHOSPHATE

Database IDs

• CAS Number: 14396-43-1
• PubChem SID: 162096468
• PubChem CID: 25021992

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 11.2868 cm^3
• Polarizability: 5.564544 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false