Molecule
ID:99288
General Information
Molecular Formula
C₈H₂F₁₄O₂
Molecular Mass
396.0779248
Exact Mass
395.98312438
Charge
0
InChI
InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)
InChIKey
AEBAYKKLSQLBDU-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
FC(C(F)F)(F)C(C(F)(F)C(F)(F)C(C(C(=O)O)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
-3.0831993
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.094615
LogD (pH = 7.4)
1.0946112
Log P
4.6240788
Molar Refractivity
40.7722
Polarizability
16.53098
Polar Surface Area
37.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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