Molecule
ID:98759
General Information
Molecular Formula
C₁₂H₉F₁₃O₃
Molecular Mass
448.1773016
Exact Mass
448.03441101
Charge
0
InChI
InChI=1S/C12H9F13O3/c1-2-6(27)28-4-5(26)3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2,5,26H,1,3-4H2
InChIKey
GEEMGMOJBUUPBY-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Isomeric Smiles
FC(F)(C(F)(F)C(C(F)(C(CC(COC(=O)C=C)O)(F)F)F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.232143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0104527
LogD (pH = 7.4)
5.0104527
Log P
5.0104527
Molar Refractivity
61.2649
Polarizability
23.55446
Polar Surface Area
46.53
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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