Molecule

ID:37281

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄Cl₂O₄
Molecular Mass
341.18596
Exact Mass
340.02691429
Charge
0
InChI
InChI=1S/C16H14Cl2O4/c1-2-21-15-8-10(16(19)20)6-7-14(15)22-9-11-12(17)4-3-5-13(11)18/h3-8H,2,9H2,1H3,(H,19,20)
InChIKey
ZUZCCTJGOSZCRR-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCc1c(Cl)cccc1Cl)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1c(cccc1Cl)Cl)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.131915
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2215362
LogD (pH = 7.4)
1.5262508
Log P
4.6048565
Molar Refractivity
85.2114
Polarizability
32.94106
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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