Molecule

ID:136223

General Information
Structure
Molecular Formula
C₁₂H₂₂O₁₄Zn
Molecular Mass
460.219999
Exact Mass
460.02627438
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/t2*2-,3-,4+,5-;/m11./s1/i;;1+5
InChIKey
WHMDKBIGKVEYHS-WKLCWQAVSA-L
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[70Zn]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
Isomeric Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)O[70Zn]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
11.357732
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-7.7058005
LogD (pH = 7.4)
-7.7058477
Log P
-7.7058
Molar Refractivity
74.6868
Polarizability
34.947227
Polar Surface Area
254.9
Rotatable Bonds
14
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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