Molecule

ID:102994

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₄N₄O₂Zn
Molecular Mass
475.46268
Exact Mass
471.90057836
Charge
0
InChI
InChI=1S/C14H12N4O2.4ClH.Zn/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2;;;;;/h3-8H,1-2H3;4*1H;/q+2;;;;;+2/p-4
InChIKey
GPPKNJIWDULNQH-UHFFFAOYSA-J
Canonic Smiles
COc1cc(ccc1[N+]#N)c1ccc(c(c1)OC)[N+]#N.Cl[Zn]Cl.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].COc1cc(ccc1[N+]#N)c1cc(OC)c(cc1)[N+]#N.Cl[Zn]Cl
Calculated Properties
JChem
Acid pKa
19.031597
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9781156
LogD (pH = 7.4)
2.9781156
Log P
2.9781156
Molar Refractivity
115.4128
Polarizability
28.966986
Polar Surface Area
74.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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