Molecule

ID:98302

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClFO₃
Molecular Mass
258.6732832
Exact Mass
258.04590014
Charge
0
InChI
InChI=1S/C12H12ClFO3/c1-7(3-12(16)17)2-11(15)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,16,17)
InChIKey
SBEIXPYIFIYKIH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(CC(=O)c1cc(F)cc(c1)Cl)C
Isomeric Smiles
Fc1cc(cc(c1)C(=O)CC(C)CC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.6788592
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0148612
LogD (pH = 7.4)
-0.4797768
Log P
2.8340905
Molar Refractivity
61.5249
Polarizability
23.617273
Polar Surface Area
54.37
Rotatable Bonds
5
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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