Molecule

ID:7121

General Information
Structure
Molecular Formula
C₉H₈ClFO
Molecular Mass
186.6106232
Exact Mass
186.02477078
Charge
0
InChI
InChI=1S/C9H8ClFO/c1-5-3-4-7(10)8(6(2)12)9(5)11/h3-4H,1-2H3
InChIKey
TYZFPTDLOTXWNZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(Cl)ccc(c1F)C
Isomeric Smiles
c1cc(c(c(c1Cl)C(=O)C)F)C
Calculated Properties
JChem
Acid pKa
14.837011
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7910614
LogD (pH = 7.4)
2.7910614
Log P
2.7910614
Molar Refractivity
46.5232
Polarizability
17.433258
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
Molecule Details
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References
Bioactivity
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