Molecule

ID:99013

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₁₁O₃
Molecular Mass
370.1166352
Exact Mass
370.00630444
Charge
0
InChI
InChI=1S/C9H5F11O3/c1-3(21)2-4(22)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H2,1H3
InChIKey
WKZWQTGKGJHUHH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
Isomeric Smiles
O=C(CC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C
Calculated Properties
JChem
Acid pKa
1.5523329
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4326812
LogD (pH = 7.4)
1.364609
Log P
4.5477786
Molar Refractivity
48.5835
Polarizability
18.178312
Polar Surface Area
43.37
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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