Molecule

ID:40143

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁F₃N₂O₂
Molecular Mass
236.1910496
Exact Mass
236.07726226
Charge
0
InChI
InChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)
InChIKey
LBPZUNLSYYEDFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1C(F)(F)F)C(C)(C)C
Isomeric Smiles
n1(ncc(c1C(F)(F)F)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2990313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.27548584
LogD (pH = 7.4)
-1.516296
Log P
1.910498
Molar Refractivity
61.8744
Polarizability
18.208021
Polar Surface Area
55.12
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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