Molecule

ID:102259

General Information
Structure
MolImage
Molecular Formula
C₆H₁₆NNa₂O₁₂P
Molecular Mass
371.144041
Exact Mass
371.02055015
Charge
0
InChI
InChI=1S/C6H6NO6P.2Na.6H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;;;;;;;/h1-4H,(H2,10,11,12);;;6*1H2/q;2*+1;;;;;;/p-2
InChIKey
KAKKHKRHCKCAGH-UHFFFAOYSA-L
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+]
Isomeric Smiles
O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(OP(=O)([O-])[O-])cc1
Calculated Properties
JChem
Acid pKa
1.777862
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.4257605
LogD (pH = 7.4)
-2.1587105
Log P
0.9557995
Molar Refractivity
43.9931
Polarizability
17.17706
Polar Surface Area
118.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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