Molecule

ID:44229

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂O₃
Molecular Mass
323.17068
Exact Mass
322.0163496
Charge
0
InChI
InChI=1S/C16H12Cl2O3/c17-14-7-3-12(9-15(14)18)10-21-13-5-1-11(2-6-13)4-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-4+
InChIKey
NGTVZGVCDADUBF-XBXARRHUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=O)(/C=C/c1ccc(OCc2cc(c(cc2)Cl)Cl)cc1)O
Calculated Properties
JChem
Acid pKa
3.9546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.357862
LogD (pH = 7.4)
1.7264489
Log P
4.9109774
Molar Refractivity
83.7453
Polarizability
32.09095
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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