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Chem Calcium Citrate | Cheminformatics

Calcium Citrate


  • SKU Code: CH137195
Chemical Name - Calcium Citrate
Mol Weight - 189.099
Smiles - [O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[Ca+2].[Ca+2].[Ca+2]
Property Name Property Value
Mol NameCalcium Citrate
Molweight189.099
Monoisotopic Mass189.00353
Clogp-8.3577
Clogs0.071
H Acceptors7
H Donors1
Total Surface Area133.62
Relative Psa0.71142
Polar Surface Area140.62
Druglikeness2.5806
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.53846
Molecular Flexibility0.88875
Molecular Complexity0.57762
Fragments5
Non H Atoms13
Non Ch Atoms7
Electronegative Atoms7
Rotatable Bonds5
Sp3 Atoms7
Symmetric Atoms4
Acidic Oxygens3
Smiles[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[Ca+2].[Ca+2].[Ca+2]
InChIKeyInChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIFNAQSUUGMSOBHW-UHFFFAOYSA-H

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