Molecule

ID:6652

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₂O
Molecular Mass
190.5745064
Exact Mass
189.9996989
Charge
0
InChI
InChI=1S/C8H5ClF2O/c1-4(12)7-6(10)3-2-5(9)8(7)11/h2-3H,1H3
InChIKey
GZGJXQFBPXHWRR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(F)ccc(c1F)Cl
Isomeric Smiles
c1cc(c(c(c1F)C(=O)C)F)Cl
Calculated Properties
JChem
Acid pKa
14.367771
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.420342
LogD (pH = 7.4)
2.4203417
Log P
2.420342
Molar Refractivity
41.6984
Polarizability
15.516184
Polar Surface Area
17.07
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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