Molecule

ID:132995

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀Ba₃O₂₀P₂
Molecular Mass
958.203722
Exact Mass
959.7180573
Charge
0
InChI
InChI=1S/2C6H13O10P.3Ba/c2*7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2*2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;;3*+2/p-6/t2*2-,3-,4+,5-;;;/m11.../s1
InChIKey
AEYFRSCJFDBPKT-SYAJEJNSSA-H
Canonic Smiles
O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-].O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COP(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
Isomeric Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-].C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]
Calculated Properties
JChem
Acid pKa
1.4859276
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-7.9830685
LogD (pH = 7.4)
-10.147999
Log P
-3.5333104
Molar Refractivity
57.7376
Polarizability
20.117926
Polar Surface Area
193.47
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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