Molecule

ID:102136

General Information
Structure
Molecular Formula
C₆H₁₃Na₂O₁₀P
Molecular Mass
322.114721
Exact Mass
322.00417181
Charge
0
InChI
InChI=1S/C6H13O9P.2Na.H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;;1H2/q;2*+1;/p-2/t3-,4-,5+,6+;;;/m0.../s1
InChIKey
AKHAALUPXATQSW-FTUXACNHSA-L
Canonic Smiles
O=C[C@@H]([C@H]([C@@H]([C@H](COP(=O)([O-])[O-])O)O)O)O.O.[Na+].[Na+]
Isomeric Smiles
C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-].[Na+].[Na+].O
Calculated Properties
JChem
Acid pKa
1.4919091
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-6.09798
LogD (pH = 7.4)
-6.990311
Log P
-3.6919265
Molar Refractivity
45.9751
Polarizability
19.645603
Polar Surface Area
170.41
Rotatable Bonds
7
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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