Molecule

ID:102181

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₂Na₂O₈P
Molecular Mass
366.172121
Exact Mass
366.02049058
Charge
0
InChI
InChI=1S/C10H15N2O8P.2Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);;/q;2*+1/p-2
InChIKey
AGSQMPPRYZYDFV-UHFFFAOYSA-L
Canonic Smiles
OC1CC(OC1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1cn(C2CC(O)C(COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2327578
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-3.682989
LogD (pH = 7.4)
-4.7672625
Log P
-1.2426196
Molar Refractivity
64.0415
Polarizability
26.3301
Polar Surface Area
151.29
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
No Data Available
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Molecule Details
References
Bioactivity
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