Molecule
ID:42307
General Information
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey
SAPQIENQEZURNZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)Nc1ccccc1
Isomeric Smiles
c1ccc(cc1)NC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.788188
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3432827
LogD (pH = 7.4)
2.343116
Log P
2.3432848
Molar Refractivity
41.9312
Polarizability
14.655283
Polar Surface Area
29.1
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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