Molecule

ID:105557

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₆N₄O₂Zn
Molecular Mass
546.36868
Exact Mass
541.83828372
Charge
0
InChI
InChI=1S/2C7H6ClN2O.4ClH.Zn/c2*1-11-7-3-2-5(8)4-6(7)10-9;;;;;/h2*2-4H,1H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKey
YHUGASVQWCSKGW-UHFFFAOYSA-J
Canonic Smiles
N#[N+]c1cc(Cl)ccc1OC.N#[N+]c1cc(Cl)ccc1OC.Cl[Zn]Cl.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].COc1ccc(Cl)cc1[N+]#N.COc1ccc(Cl)cc1[N+]#N.Cl[Zn]Cl
Calculated Properties
JChem
Acid pKa
17.401733
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2561128
LogD (pH = 7.4)
2.2561128
Log P
2.2561128
Molar Refractivity
62.9721
Polarizability
16.085617
Polar Surface Area
37.38
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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