Molecule

ID:99129

General Information
Structure
MolImage
Molecular Formula
C₁₂H₃F₂₃O₄
Molecular Mass
648.1130936
Exact Mass
647.96640764
Charge
0
InChI
InChI=1S/C12H3F23O4/c13-2(1-36,6(18,19)20)37-11(32,33)4(16,8(24,25)26)39-12(34,35)5(17,9(27,28)29)38-10(30,31)3(14,15)7(21,22)23/h36H,1H2
InChIKey
IVWMVBZXKIOILW-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
Isomeric Smiles
O(C(C(OC(C(F)(F)F)(CO)F)(F)F)(C(F)(F)F)F)C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
Calculated Properties
JChem
Acid pKa
12.906801
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
8.297182
LogD (pH = 7.4)
8.29718
Log P
8.297182
Molar Refractivity
68.8253
Polarizability
26.660765
Polar Surface Area
47.92
Rotatable Bonds
14
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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