Molecule

ID:107893

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₄N₆O₆Zn
Molecular Mass
567.47368
Exact Mass
563.88638485
Charge
0
InChI
InChI=1S/2C7H6N3O3.4ClH.Zn/c2*1-13-5-2-3-6(9-8)7(4-5)10(11)12;;;;;/h2*2-4H,1H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKey
SFFMOMRYJYTFCT-UHFFFAOYSA-J
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])[N+]#N.COc1ccc(c(c1)[N+](=O)[O-])[N+]#N.Cl[Zn]Cl.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].Cl[Zn]Cl.COc1cc(c(cc1)[N+]#N)[N+](=O)[O-].COc1cc(c(cc1)[N+]#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.886726
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5920522
LogD (pH = 7.4)
1.5920522
Log P
1.5920522
Molar Refractivity
65.492
Polarizability
16.156027
Polar Surface Area
83.2
Rotatable Bonds
4
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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