Molecule

ID:132653

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆CaO₁₃
Molecular Mass
408.32564
Exact Mass
408.02168155
Charge
0
InChI
InChI=1S/2C6H7O6.Ca.H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2*2,5,8-10H,1H2;;1H2/q2*-1;+2;/t2-,5+;2-,5-;;/m01../s1
InChIKey
XWUREMWZXUOKEU-MZMOOYPNSA-N
Canonic Smiles
O[C@H]([C@H]1OC(=O)C(=C1O)O)CO[Ca]OC[C@H]([C@H]1OC(=O)C(=C1O)O)O.O
Isomeric Smiles
C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O[Ca]OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O.O
Calculated Properties
JChem
Acid pKa
3.7502332
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-6.5893755
LogD (pH = 7.4)
-10.032918
Log P
-3.6666
Molar Refractivity
71.6354
Polarizability
30.92577
Polar Surface Area
192.44
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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