Molecule

ID:97071

General Information
Structure
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c1-4(13)12-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3,(H,12,13)
InChIKey
UJBJFKXPSUIWEA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(F)cc(cc1F)F
Isomeric Smiles
N(c1c(cc(cc1F)F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
10.825687
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.63906
LogD (pH = 7.4)
1.6389072
Log P
1.639062
Molar Refractivity
41.5702
Polarizability
14.560167
Polar Surface Area
29.1
Rotatable Bonds
1
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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