Molecule

ID:98585

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c1-5(13)6-2-3-7(12-4-6)8(9,10)11/h2-4H,1H3
InChIKey
NAUKVLRFGMDIAN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1)C(=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.515296
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.576918
LogD (pH = 7.4)
1.5769197
Log P
1.5769197
Molar Refractivity
39.9056
Polarizability
14.471947
Polar Surface Area
29.96
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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