Molecule

ID:113309

General Information
Structure
MolImage
Molecular Formula
C₆H₇F₃O₄
Molecular Mass
200.1125896
Exact Mass
200.02964336
Charge
0
InChI
InChI=1S/C6H7F3O4/c7-6(8,9)5(3-4(10)11)12-1-2-13-5/h1-3H2,(H,10,11)
InChIKey
MPZHFZZRKBOXNF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(OCCO1)C(F)(F)F
Isomeric Smiles
C1(C(F)(F)F)(CC(=O)O)OCCO1
Calculated Properties
JChem
Acid pKa
3.5734758
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.78460884
LogD (pH = 7.4)
-2.2157862
Log P
1.1363263
Molar Refractivity
33.1663
Polarizability
12.981212
Polar Surface Area
55.76
Rotatable Bonds
3
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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