Molecule

ID:132405

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₂Na₃O₁₁P₂
Molecular Mass
468.133852
Exact Mass
467.96876535
Charge
0
InChI
InChI=1S/C10H16N2O11P2.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3/t6-,7+,8+;;;/m0.../s1
InChIKey
HBYPEEZBYHQLDM-SPSULGLQSA-K
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)([O-])[O-])[O-])n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+].[Na+]
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])[O-])O.[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7717481
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-6.06748
LogD (pH = 7.4)
-6.6995983
Log P
-1.6644181
Molar Refractivity
73.7927
Polarizability
30.988914
Polar Surface Area
200.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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