Molecule
ID:100352
General Information
Molecular Formula
C₈H₇F₃O₂
Molecular Mass
192.1351896
Exact Mass
192.03981412
Charge
0
InChI
InChI=1S/C8H7F3O2/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4,12H,1H3
InChIKey
QMIXWHAIFDQEDH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1C)OC(F)(F)F
Isomeric Smiles
Oc1c(cc(cc1)OC(F)(F)F)C
Calculated Properties
JChem
Acid pKa
9.987049
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6141994
LogD (pH = 7.4)
3.613097
Log P
3.6142135
Molar Refractivity
36.1504
Polarizability
14.713359
Polar Surface Area
29.46
Rotatable Bonds
2
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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