Molecule

ID:129369

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂Na₅O₁₂P₄Sm---
Molecular Mass
693.369574
Exact Mass
694.80264876
Charge
-3
InChI
InChI=1S/C6H20N2O12P4.5Na.Sm/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;;/q;5*+1;/p-8
InChIKey
NSIATQGMQRDOCS-UHFFFAOYSA-F
Canonic Smiles
[O-]P(=O)(CN(CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Sm]
Isomeric Smiles
C(CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])N(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Sm]
Calculated Properties
JChem
Acid pKa
0.9554797
H Acceptors
14
H Donor
0
LogD (pH = 5.5)
-13.41932
LogD (pH = 7.4)
-13.780967
Log P
-4.230981
Molar Refractivity
71.3404
Polarizability
31.732025
Polar Surface Area
259.24
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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