Molecule

ID:102401

General Information
Structure
Molecular Formula
C₉H₁₁N₂Na₂O₈P
Molecular Mass
352.145541
Exact Mass
352.00484051
Charge
0
InChI
InChI=1S/C9H13N2O8P.2Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17;;/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17);;/q;2*+1/p-2
InChIKey
FXVXMLXAXVVONE-UHFFFAOYSA-L
Canonic Smiles
OC1CC(OC1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].OC1CC(OC1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2327576
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-4.0785513
LogD (pH = 7.4)
-5.163751
Log P
-1.6381701
Molar Refractivity
59.6844
Polarizability
24.539898
Polar Surface Area
151.29
Rotatable Bonds
4
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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