Molecule

ID:99005

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁F₃O
Molecular Mass
180.1675496
Exact Mass
180.07619963
Charge
0
InChI
InChI=1S/C8H11F3O/c1-3-5-7(12,6-4-2)8(9,10)11/h3-4,12H,1-2,5-6H2
InChIKey
XDRMYQUAJBDWFZ-UHFFFAOYSA-N
Canonic Smiles
C=CCC(C(F)(F)F)(CC=C)O
Isomeric Smiles
OC(CC=C)(CC=C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.122246
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.459876
LogD (pH = 7.4)
2.4597948
Log P
2.459877
Molar Refractivity
41.1066
Polarizability
14.949898
Polar Surface Area
20.23
Rotatable Bonds
5
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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