Molecule

ID:112174

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₁₄Zn
Molecular Mass
455.67468
Exact Mass
454.03009738
Charge
0
InChI
InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
InChIKey
WHMDKBIGKVEYHS-UHFFFAOYSA-L
Canonic Smiles
OCC(C(C(C(C(=O)[O-])O)O)O)O.OCC(C(C(C(C(=O)[O-])O)O)O)O.[Zn+2]
Isomeric Smiles
[Zn+2].OCC(O)C(O)C(O)C(O)C(=O)[O-].OCC(O)C(O)C(O)C(O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3882055
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-5.5085926
LogD (pH = 7.4)
-6.8156137
Log P
-3.4097443
Molar Refractivity
49.1081
Polarizability
15.702201
Polar Surface Area
141.28
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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