Molecule

ID:97987

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃O₂
Molecular Mass
238.5909496
Exact Mass
238.00084177
Charge
0
InChI
InChI=1S/C9H6ClF3O2/c1-5(14)6-2-7(10)4-8(3-6)15-9(11,12)13/h2-4H,1H3
InChIKey
JIZQMRMVMMKCGE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)C(=O)C)OC(F)(F)F
Isomeric Smiles
O(c1cc(cc(c1)C(=O)C)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.765346
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5660496
LogD (pH = 7.4)
3.5660496
Log P
3.5660496
Molar Refractivity
44.3359
Polarizability
18.041563
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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