Molecule

ID:44457

General Information
Structure
MolImage
Molecular Formula
C₃H₁₉NNa₂O₁₂P₂
Molecular Mass
369.109522
Exact Mass
369.01778688
Charge
0
InChI
InChI=1S/C3H11NO7P2.2Na.5H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;5*1H2/q;2*+1;;;;;/p-2
InChIKey
CZYWHNTUXNGDGR-UHFFFAOYSA-L
Canonic Smiles
NCCC(P(=O)(O)[O-])([P@](=O)(O)[O-])O.O.O.O.O.O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].C(P(=O)([O-])O)([P@@](=O)([O-])O)(CCN)O.O.O.O.O.O
Calculated Properties
JChem
Acid pKa
0.6686214
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-6.578678
LogD (pH = 7.4)
-6.911782
Log P
-4.536483
Molar Refractivity
40.3754
Polarizability
17.1839
Polar Surface Area
166.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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