Molecule

ID:100200

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃F₃O₃
Molecular Mass
226.1929296
Exact Mass
226.08167894
Charge
0
InChI
InChI=1S/C9H13F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h14H,2,4-5H2,1,3H3/t8-/m0/s1
InChIKey
OUJRZMYAWPFRSV-QMMMGPOBSA-N
Canonic Smiles
CCOC(=O)[C@](C(F)(F)F)(CC(=C)C)O
Isomeric Smiles
O(CC)C(=O)[C@](CC(=C)C)(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.907754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9682214
LogD (pH = 7.4)
1.9551193
Log P
1.9683911
Molar Refractivity
47.2234
Polarizability
17.991035
Polar Surface Area
46.53
Rotatable Bonds
6
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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