Molecule
ID:100771
General Information
Molecular Formula
C₅H₇F₃O₃
Molecular Mass
172.1024896
Exact Mass
172.03472874
Charge
0
InChI
InChI=1S/C5H7F3O3/c1-10-4(9)3(6)5(7,8)11-2/h3H,1-2H3
InChIKey
ZUTCBKKHRASHQP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(C(OC)(F)F)F
Isomeric Smiles
O(C(F)(F)C(C(=O)OC)F)C
Calculated Properties
JChem
Acid pKa
14.658992
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0095116
LogD (pH = 7.4)
1.0095115
Log P
1.0095116
Molar Refractivity
28.7768
Polarizability
11.270039
Polar Surface Area
35.53
Rotatable Bonds
4
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
No Data Available
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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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