Molecule
ID:97559
General Information
Molecular Formula
C₁₈H₉F₁₇O₃
Molecular Mass
596.2351144
Exact Mass
596.02802389
Charge
0
InChI
InChI=1S/C18H9F17O3/c1-38-8-4-2-7(3-5-8)9(36)6-10(37)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5H,6H2,1H3
InChIKey
ZSUGUSQDRVIJRM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CC(=O)C(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(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
5.101551
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.088183
LogD (pH = 7.4)
5.3843994
Log P
7.6319036
Molar Refractivity
86.5054
Polarizability
32.310352
Polar Surface Area
43.37
Rotatable Bonds
12
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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