Molecule
ID:97533
General Information
Molecular Formula
C₉H₇F₄NO₂
Molecular Mass
237.1509928
Exact Mass
237.04129135
Charge
0
InChI
InChI=1S/C9H7F4NO2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2,14H2,1H3
InChIKey
BMEYIUXRDDPFQU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(F)c(F)c(c(c1F)F)N
Isomeric Smiles
Nc1c(c(c(c(c1F)F)C(=O)OCC)F)F
Calculated Properties
JChem
Acid pKa
11.966326
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0754123
LogD (pH = 7.4)
2.0754015
Log P
2.0754125
Molar Refractivity
48.3979
Polarizability
17.048513
Polar Surface Area
52.32
Rotatable Bonds
3
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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