Molecule

ID:61608

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO₂
Molecular Mass
261.2402696
Exact Mass
261.09766335
Charge
0
InChI
InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey
PLLZDOLFXQKWQG-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(cccc1NC(=O)OC(C)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.915429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7620554
LogD (pH = 7.4)
3.7620542
Log P
3.7620554
Molar Refractivity
62.3239
Polarizability
22.601656
Polar Surface Area
38.33
Rotatable Bonds
4
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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