Molecule

ID:109797

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₄CaN₂O₆S₂
Molecular Mass
396.53676
Exact Mass
396.07016948
Charge
0
InChI
InChI=1S/2C6H13NO3S.Ca/c2*8-11(9,10)7-6-4-2-1-3-5-6;/h2*6-7H,1-5H2,(H,8,9,10);/q;;+2/p-2
InChIKey
UKLJMHXGZUJRTL-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1.[Ca+2]
Isomeric Smiles
[Ca+2].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
-0.8301796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7698321
LogD (pH = 7.4)
-1.7698804
Log P
0.6065186
Molar Refractivity
40.0954
Polarizability
16.798344
Polar Surface Area
69.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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