Molecule

ID:131781

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂NaO₈P
Molecular Mass
328.147831
Exact Mass
328.0072462
Charge
0
InChI
InChI=1S/C9H11N2O8P.Na/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7;/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14);/q;+1/p-1
InChIKey
APYWIKXPIFYSBG-UHFFFAOYSA-M
Canonic Smiles
OC1C2OP(=O)([O-])OCC2OC1n1ccc(=O)[nH]c1=O.[Na+]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)C1C(C2C(O1)COP(=O)(O2)[O-])O.[Na+]
Calculated Properties
JChem
Acid pKa
1.832829
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.9971063
LogD (pH = 7.4)
-4.020532
Log P
-1.6422703
Molar Refractivity
58.5378
Polarizability
24.200571
Polar Surface Area
137.46
Rotatable Bonds
1
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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