Molecule

ID:111439

General Information
Structure
MolImage
Molecular Formula
C₂₀H₄Br₄Cl₄O₅
Molecular Mass
785.67076
Exact Mass
779.55463195
Charge
0
InChI
InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H
InChIKey
ZYIBVBKZZZDFOY-UHFFFAOYSA-N
Canonic Smiles
Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1Br)O)Br
Isomeric Smiles
Oc1c(Br)cc2c(Oc3c(cc(Br)c(O)c3Br)C32OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Br
Calculated Properties
JChem
Acid pKa
6.002404
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
9.245824
LogD (pH = 7.4)
7.197348
Log P
9.371532
Molar Refractivity
140.9305
Polarizability
54.53057
Polar Surface Area
75.99
Rotatable Bonds
0
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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