Molecule

ID:108773

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀CaO₈S₂
Molecular Mass
502.6554
Exact Mass
502.1008009
Charge
0
InChI
InChI=1S/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2/t2*7-,10-;/m11./s1
InChIKey
LWHOBNQPGHHZQX-REYDLGKFSA-L
Canonic Smiles
O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.[Ca+2]
Isomeric Smiles
[Ca+2].CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2
Calculated Properties
JChem
Acid pKa
-0.8099843
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.3937413
LogD (pH = 7.4)
-1.393791
Log P
0.9826071
Molar Refractivity
53.539
Polarizability
22.360758
Polar Surface Area
74.27
Rotatable Bonds
4
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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