Molecule

ID:7653

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClFO
Molecular Mass
174.5999232
Exact Mass
174.02477078
Charge
0
InChI
InChI=1S/C8H8ClFO/c1-5-2-3-7(10)6(4-11)8(5)9/h2-3,11H,4H2,1H3
InChIKey
PQHOAHOMVOQUAU-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)ccc(c1Cl)C
Isomeric Smiles
c1cc(c(c(c1F)CO)Cl)C
Calculated Properties
JChem
Acid pKa
14.306024
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.466064
LogD (pH = 7.4)
2.466064
Log P
2.466064
Molar Refractivity
42.9363
Polarizability
16.152231
Polar Surface Area
20.23
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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