Molecule

ID:28568

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂O₂
Molecular Mass
194.1113096
Exact Mass
194.03031207
Charge
0
InChI
InChI=1S/C6H5F3N2O2/c7-6(8,9)3-11-2-1-4(10-11)5(12)13/h1-2H,3H2,(H,12,13)
InChIKey
OJXAMYQOVDVCHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn(n1)CC(F)(F)F
Isomeric Smiles
c1(nn(CC(F)(F)F)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1711302
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.90551513
LogD (pH = 7.4)
-2.0508876
Log P
1.3996353
Molar Refractivity
47.2957
Polarizability
12.9455595
Polar Surface Area
55.12
Rotatable Bonds
3
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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