Molecule
ID:122013
General Information
Molecular Formula
C₁₅H₁₂ClFO₂
Molecular Mass
278.7059832
Exact Mass
278.05098552
Charge
0
InChI
InChI=1S/C15H12ClFO2/c16-12-5-1-10(2-6-12)14(9-15(18)19)11-3-7-13(17)8-4-11/h1-8,14H,9H2,(H,18,19)
InChIKey
GTFOWFUSHXHRHF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(c1ccc(cc1)Cl)CC(=O)O
Isomeric Smiles
C(CC(=O)O)(c1ccc(cc1)Cl)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
4.054761
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7661495
LogD (pH = 7.4)
1.0963093
Log P
4.2231326
Molar Refractivity
71.6314
Polarizability
27.505407
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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