Molecule

ID:108777

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₆Cl₄N₆O₆Zn
Molecular Mass
831.87824
Exact Mass
828.07418562
Charge
0
InChI
InChI=1S/2C17H17N3O3.4ClH.Zn/c2*1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12;;;;;/h2*5-11H,3-4H2,1-2H3;4*1H;/q;;;;;;+2/p-2
InChIKey
CMFRFQODFZBKTI-UHFFFAOYSA-L
Canonic Smiles
CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC.CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
Isomeric Smiles
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N.[Zn+2].CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-]
Calculated Properties
JChem
Acid pKa
11.018068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2999787
LogD (pH = 7.4)
3.3063076
Log P
3.2998974
Molar Refractivity
109.6612
Polarizability
32.983402
Polar Surface Area
75.71
Rotatable Bonds
12
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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