Molecule

ID:40518

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂O₃
Molecular Mass
323.17068
Exact Mass
322.0163496
Charge
0
InChI
InChI=1S/C16H12Cl2O3/c17-13-5-4-12(15(18)9-13)10-21-14-6-1-11(2-7-14)3-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-3+
InChIKey
MUHBSEGNYYVDTK-FPYGCLRLSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(c(COc2ccc(/C=C/C(=O)O)cc2)ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.910465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3153675
LogD (pH = 7.4)
1.7028244
Log P
4.9109774
Molar Refractivity
83.7453
Polarizability
32.068295
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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