Molecule

ID:93061

General Information
Structure
Molecular Formula
C₁₂H₃F₁₇O₄
Molecular Mass
534.1226744
Exact Mass
533.97598832
Charge
0
InChI
InChI=1S/C12H3F17O4/c13-5(14,7(17,18)9(21,22)11(25,26)27)6(15,16)8(19,20)10(23,24)12(28,29)33-4(32)2-1-3(30)31/h1-2H,(H,30,31)
InChIKey
BUEDFFYOKTZGSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(C(C(C(C(OC(=O)/C=C/C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
1.459069
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9325016
LogD (pH = 7.4)
2.817617
Log P
6.345404
Molar Refractivity
63.3993
Polarizability
24.275509
Polar Surface Area
63.6
Rotatable Bonds
11
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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