Molecule

ID:9000

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂FO₂
Molecular Mass
223.0285032
Exact Mass
221.96506298
Charge
0
InChI
InChI=1S/C8H5Cl2FO2/c9-5-3-6(10)7(11)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKey
LFLORXCBEGTRHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(F)c(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(c(c1)CC(=O)O)Cl)Cl)F
Calculated Properties
JChem
Acid pKa
2.9375763
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4426681
LogD (pH = 7.4)
-0.51976347
Log P
2.9617853
Molar Refractivity
47.1916
Polarizability
18.216799
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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