Molecule
ID:98321
General Information
Molecular Formula
C₆H₄F₃NO₃
Molecular Mass
195.0960696
Exact Mass
195.01432765
Charge
0
InChI
InChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(13-10-2)6(7,8)9/h1H3,(H,11,12)
InChIKey
OVSIITLIIHGESH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)noc1C(F)(F)F
Isomeric Smiles
n1c(c(c(o1)C(F)(F)F)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8055508
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7722631
LogD (pH = 7.4)
-2.3352413
Log P
0.9245939
Molar Refractivity
35.1989
Polarizability
12.28192
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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