Molecule

ID:100485

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClFO₂
Molecular Mass
242.6738832
Exact Mass
242.05098552
Charge
0
InChI
InChI=1S/C12H12ClFO2/c1-7(15)9(8(2)16)6-10-11(13)4-3-5-12(10)14/h3-5,9H,6H2,1-2H3
InChIKey
FTRLVIOOYBLOFY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(=O)C)Cc1c(F)cccc1Cl
Isomeric Smiles
O=C(C)C(C(=O)C)Cc1c(cccc1Cl)F
Calculated Properties
JChem
Acid pKa
3.380384
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.384702
LogD (pH = 7.4)
1.102194
Log P
3.1962392
Molar Refractivity
60.3817
Polarizability
23.123312
Polar Surface Area
34.14
Rotatable Bonds
4
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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