Molecule

ID:93077

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₄O
Molecular Mass
228.5713128
Exact Mass
227.99650534
Charge
0
InChI
InChI=1S/C8H5ClF4O/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2,14H,3H2
InChIKey
VDEDOZYRVFBTPC-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)c(Cl)ccc1C(F)(F)F
Isomeric Smiles
Fc1c(c(ccc1Cl)C(F)(F)F)CO
Calculated Properties
JChem
Acid pKa
14.154966
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.830491
LogD (pH = 7.4)
2.830491
Log P
2.830491
Molar Refractivity
43.8688
Polarizability
15.943096
Polar Surface Area
20.23
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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