Molecule
ID:97553
General Information
Molecular Formula
C₁₄H₉F₉O₃
Molecular Mass
396.2050888
Exact Mass
396.04079813
Charge
0
InChI
InChI=1S/C14H9F9O3/c1-26-8-4-2-7(3-5-8)9(24)6-10(25)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-5H,6H2,1H3
InChIKey
CNMHDPPHCIQDRB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(c1ccc(cc1)C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
5.101463
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.285549
LogD (pH = 7.4)
2.5817513
Log P
4.829333
Molar Refractivity
67.8334
Polarizability
24.977062
Polar Surface Area
43.37
Rotatable Bonds
8
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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