Molecule

ID:93207

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO
Molecular Mass
203.1611296
Exact Mass
203.05579854
Charge
0
InChI
InChI=1S/C9H8F3NO/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H2,13,14)
InChIKey
IELCRNVRCVJVGU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)C(F)(F)F)C
Isomeric Smiles
NC(=O)c1cc(c(cc1)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.410967
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2151558
LogD (pH = 7.4)
2.215156
Log P
2.215156
Molar Refractivity
46.1513
Polarizability
16.18017
Polar Surface Area
43.09
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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