Molecule
ID:97523
General Information
Molecular Formula
C₃H₂ClF₄NO
Molecular Mass
179.5006928
Exact Mass
178.97610425
Charge
0
InChI
InChI=1S/C3H2ClF4NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)
InChIKey
UMFJSFJYSGJYFW-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(C(F)(F)F)(Cl)F
Isomeric Smiles
NC(=O)C(C(F)(F)F)(F)Cl
Calculated Properties
JChem
Acid pKa
5.4773183
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3998512
LogD (pH = 7.4)
1.5107405
Log P
1.2361102
Molar Refractivity
25.0626
Polarizability
9.45297
Polar Surface Area
43.09
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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