Molecule

ID:12111

General Information
Structure
MolImage
Molecular Formula
C₁₀H₃F₁₉O₄
Molecular Mass
548.0980808
Exact Mass
547.97279476
Charge
0
InChI
InChI=1S/C10H3F19O4/c11-2(12,1-30)31-7(22,23)8(24,25)33-10(28,29)9(26,27)32-6(20,21)4(15,16)3(13,14)5(17,18)19/h30H,1H2
InChIKey
WDIFKQOHZPTQIR-UHFFFAOYSA-N
Canonic Smiles
OCC(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CO)(F)F
Calculated Properties
JChem
Acid pKa
11.924599
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.78571
LogD (pH = 7.4)
6.7856975
Log P
6.7857103
Molar Refractivity
59.5685
Polarizability
22.823284
Polar Surface Area
47.92
Rotatable Bonds
12
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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