Molecule

ID:94702

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀BaF₁₄O₄
Molecular Mass
727.6750448
Exact Mass
728.0190512
Charge
0
InChI
InChI=1S/2C10H11F7O2.Ba/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2
InChIKey
NCPWXEUADOWGIO-UHFFFAOYSA-L
Canonic Smiles
O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(/C(C)(C)C)\[O-].O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(/C(C)(C)C)\[O-].[Ba+2]
Isomeric Smiles
[O-]/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C.[O-]/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C.[Ba+2]
Calculated Properties
JChem
Acid pKa
6.5973406
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.110228
LogD (pH = 7.4)
3.2782352
Log P
4.14361
Molar Refractivity
62.9295
Polarizability
18.621073
Polar Surface Area
40.13
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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