Molecule

ID:133239

General Information
Structure
Molecular Formula
C₉H₁₂N₂NaO₈P
Molecular Mass
330.163711
Exact Mass
330.02289627
Charge
0
InChI
InChI=1S/C9H13N2O8P.Na/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;+1/p-1
InChIKey
NICYAPNGMNYPPH-UHFFFAOYSA-M
Canonic Smiles
OC1CC(OC1COP(=O)(O)[O-])n1ccc(=O)[nH]c1=O.[Na+]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)([O-])O)O.[Na+]
Calculated Properties
JChem
Acid pKa
1.2327576
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.0785513
LogD (pH = 7.4)
-5.163751
Log P
-1.6381701
Molar Refractivity
60.8061
Polarizability
24.65889
Polar Surface Area
148.46
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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