Molecule

ID:7064

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₂O
Molecular Mass
178.5638064
Exact Mass
177.9996989
Charge
0
InChI
InChI=1S/C7H5ClF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2,11H,3H2
InChIKey
KLHRZAAZABAKME-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)ccc(c1F)Cl
Isomeric Smiles
c1cc(c(c(c1F)CO)F)Cl
Calculated Properties
JChem
Acid pKa
13.939794
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0953445
LogD (pH = 7.4)
2.0953445
Log P
2.0953445
Molar Refractivity
38.1115
Polarizability
14.254856
Polar Surface Area
20.23
Rotatable Bonds
1
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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