Molecule

ID:113219

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃NO₃
Molecular Mass
261.1972096
Exact Mass
261.06127785
Charge
0
InChI
InChI=1S/C11H10F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-3,6H,4-5H2,(H,15,16)(H,17,18)
InChIKey
RDBAUUCITWNACL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(F)(F)F)CCC(=O)O
Isomeric Smiles
C(c1cc(NC(=O)CCC(=O)O)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9732897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3785253
LogD (pH = 7.4)
-1.260522
Log P
1.9136674
Molar Refractivity
57.788
Polarizability
20.776714
Polar Surface Area
66.4
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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