Molecule
ID:97195
General Information
Molecular Formula
C₈H₅ClF₂O₂
Molecular Mass
206.5739064
Exact Mass
205.99461352
Charge
0
InChI
InChI=1S/C8H5ClF2O2/c1-3-5(9)2-4(8(12)13)7(11)6(3)10/h2H,1H3,(H,12,13)
InChIKey
XNUGHWYSXYFWKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Cl)c(c(c1F)F)C
Isomeric Smiles
Fc1c(c(cc(c1C)Cl)C(=O)O)F
Calculated Properties
JChem
Acid pKa
3.065644
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6313053
LogD (pH = 7.4)
-0.43256256
Log P
3.0336986
Molar Refractivity
43.593
Polarizability
15.984889
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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