Molecule

ID:40519

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClFO₃
Molecular Mass
306.7160832
Exact Mass
306.04590014
Charge
0
InChI
InChI=1S/C16H12ClFO3/c17-14-2-1-3-15(18)13(14)10-21-12-7-4-11(5-8-12)6-9-16(19)20/h1-9H,10H2,(H,19,20)/b9-6+
InChIKey
IQKGJSMNIONIGP-RMKNXTFCSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)OCc1c(F)cccc1Cl
Isomeric Smiles
c1(COc2ccc(/C=C/C(=O)O)cc2)c(F)cccc1Cl
Calculated Properties
JChem
Acid pKa
3.8282425
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7747118
LogD (pH = 7.4)
1.2004503
Log P
4.4496346
Molar Refractivity
79.1569
Polarizability
29.879738
Polar Surface Area
46.53
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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