Molecule

ID:118068

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₃NO₃
Molecular Mass
231.1281696
Exact Mass
231.01432765
Charge
0
InChI
InChI=1S/C9H4F3NO3/c10-9(11,12)4-1-2-5-6(3-4)13-16-7(5)8(14)15/h1-3H,(H,14,15)
InChIKey
WILVLFLFYQJSBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1onc2c1ccc(c2)C(F)(F)F
Isomeric Smiles
c1(c2c(no1)cc(C(F)(F)F)cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8785856
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40331557
LogD (pH = 7.4)
-1.3188008
Log P
2.1685507
Molar Refractivity
46.6856
Polarizability
17.552984
Polar Surface Area
63.33
Rotatable Bonds
2
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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