Molecule

ID:97624

General Information
Structure
MolImage
Molecular Formula
C₈H₃Cl₂F₃O₂
Molecular Mass
259.0094296
Exact Mass
257.94621936
Charge
0
InChI
InChI=1S/C8H3Cl2F3O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
InChIKey
YCKXVVIPFMCOPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)cc(cc1Cl)C(F)(F)F
Isomeric Smiles
OC(=O)c1c(cc(cc1Cl)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
2.0363708
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5223453
LogD (pH = 7.4)
0.19361335
Log P
3.7167666
Molar Refractivity
48.8975
Polarizability
18.096848
Polar Surface Area
37.3
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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