Molecule

ID:98377

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO₂
Molecular Mass
193.1232496
Exact Mass
193.0350631
Charge
0
InChI
InChI=1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)
InChIKey
NXCKENOPYUWPSU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(o1)C(F)(F)F)C(=O)N
Isomeric Smiles
o1c(cc(c1C(F)(F)F)C(=O)N)C
Calculated Properties
JChem
Acid pKa
12.943644
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.96154255
LogD (pH = 7.4)
0.9615437
Log P
0.96154255
Molar Refractivity
38.6507
Polarizability
13.386007
Polar Surface Area
56.23
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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