Molecule

ID:130827

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂CaO₁₄
Molecular Mass
430.37268
Exact Mass
430.06354636
Charge
0
InChI
InChI=1S/2C6H12O7.Ca/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
InChIKey
NEEHYRZPVYRGPP-IYEMJOQQSA-L
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Ca]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[Ca]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)
-7.4558005
LogD (pH = 7.4)
-7.4558477
Log P
-7.4558
Molar Refractivity
74.6868
Polarizability
34.133224
Polar Surface Area
254.9
Rotatable Bonds
14
Lipinski's Rule of Five
false
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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