Molecule

ID:6730

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
InChIKey
DNVGZKIRMBCQEQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(F)cccc1Cl
Isomeric Smiles
c1ccc(c(c1F)C(=O)C)Cl
Calculated Properties
JChem
Acid pKa
14.804984
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2776399
LogD (pH = 7.4)
2.2776399
Log P
2.2776399
Molar Refractivity
41.482
Polarizability
15.685059
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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