Molecule

ID:37282

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClFO₄
Molecular Mass
324.7313632
Exact Mass
324.05646483
Charge
0
InChI
InChI=1S/C16H14ClFO4/c1-2-21-15-7-10(16(19)20)4-6-14(15)22-9-11-3-5-12(18)8-13(11)17/h3-8H,2,9H2,1H3,(H,19,20)
InChIKey
BXCIJVXPFHZBEZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCc1ccc(cc1Cl)F)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1ccc(cc1Cl)F)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.131988
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7602627
LogD (pH = 7.4)
1.064955
Log P
4.1435137
Molar Refractivity
80.623
Polarizability
30.757612
Polar Surface Area
55.76
Rotatable Bonds
6
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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