Molecule
ID:98601
General Information
Molecular Formula
C₈H₇F₃O₂
Molecular Mass
192.1351896
Exact Mass
192.03981412
Charge
0
InChI
InChI=1S/C8H7F3O2/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4,12H,5H2
InChIKey
CWLQMEMHOVBEGW-UHFFFAOYSA-N
Canonic Smiles
FC(COc1ccc(cc1)O)(F)F
Isomeric Smiles
Oc1ccc(cc1)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
9.898933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4670882
LogD (pH = 7.4)
2.4657383
Log P
2.4671054
Molar Refractivity
39.9522
Polarizability
14.776032
Polar Surface Area
29.46
Rotatable Bonds
3
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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