Molecule

ID:133309

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₈Cl₄N₆O₆Zn
Molecular Mass
775.77192
Exact Mass
772.01158537
Charge
0
InChI
InChI=1S/2C15H13N3O3.4ClH.Zn/c2*1-20-13-9-12(18-16)14(21-2)8-11(13)17-15(19)10-6-4-3-5-7-10;;;;;/h2*3-9H,1-2H3;4*1H;/q;;;;;;+2/p-2
InChIKey
LLARVKAOQLUCQI-UHFFFAOYSA-L
Canonic Smiles
COc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OC.COc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OC.Cl[Zn]Cl.[Cl-].[Cl-]
Isomeric Smiles
COc1cc(c(cc1[N+]#N)OC)NC(=O)c1ccccc1.COc1cc(c(cc1[N+]#N)OC)NC(=O)c1ccccc1.[Cl-].[Cl-].Cl[Zn]Cl
Calculated Properties
JChem
Acid pKa
7.495294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7951896
LogD (pH = 7.4)
4.04098
Log P
2.5862815
Molar Refractivity
100.164
Polarizability
29.30937
Polar Surface Area
75.71
Rotatable Bonds
8
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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