Molecule

ID:93060

General Information
Structure
Molecular Formula
C₁₀H₁₀F₃NO₃
Molecular Mass
249.1865096
Exact Mass
249.06127785
Charge
0
InChI
InChI=1S/C10H10F3NO3/c11-10(12,13)7-4-6(15)2-1-5(7)3-8(14)9(16)17/h1-2,4,8,15H,3,14H2,(H,16,17)
InChIKey
YMUVYZRNMOVOGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(cc1C(F)(F)F)O)N
Isomeric Smiles
Oc1ccc(c(c1)C(F)(F)F)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.6567
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.6107736
LogD (pH = 7.4)
-0.62396735
Log P
-0.6107689
Molar Refractivity
53.0709
Polarizability
19.845238
Polar Surface Area
83.55
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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