Molecule
ID:99492
General Information
Molecular Formula
C₉H₃F₁₃O₄
Molecular Mass
422.0969616
Exact Mass
421.98237544
Charge
0
InChI
InChI=1S/C9H3F13O4/c1-24-4(23)5(13,14)8(19,20)26-6(15,7(16,17)18)9(21,22)25-3(12)2(10)11/h1H3
InChIKey
OVAULROCPRKKJF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F
Isomeric Smiles
O(C(F)(F)C(C(F)(F)F)(F)OC(C(C(=O)OC)(F)F)(F)F)C(=C(F)F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.195906
LogD (pH = 7.4)
5.195906
Log P
5.195906
Molar Refractivity
71.1018
Polarizability
19.564598
Polar Surface Area
44.76
Rotatable Bonds
9
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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