Molecule

ID:7068

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₂O₂
Molecular Mass
206.5739064
Exact Mass
205.99461352
Charge
0
InChI
InChI=1S/C8H5ClF2O2/c9-5-1-2-6(10)4(8(5)11)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
KYNHMNUEUZZTLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)ccc(c1F)Cl
Isomeric Smiles
c1cc(c(c(c1F)CC(=O)O)F)Cl
Calculated Properties
JChem
Acid pKa
2.8756452
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.07401409
LogD (pH = 7.4)
-0.98717797
Log P
2.5004427
Molar Refractivity
42.6032
Polarizability
16.091574
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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