Molecule

ID:8020

General Information
Structure
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Molecular Formula
C₇H₉F₃O₃
Molecular Mass
198.1397696
Exact Mass
198.05037881
Charge
0
InChI
InChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKey
YLRGPBKEZVHOAW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C(F)(F)F)C
Isomeric Smiles
O=C(C(F)(F)F)C(C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
8.771642
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1762948
LogD (pH = 7.4)
2.1585972
Log P
2.176525
Molar Refractivity
37.6413
Polarizability
14.196099
Polar Surface Area
43.37
Rotatable Bonds
5
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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