Molecule

ID:132662

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂NaO₇P
Molecular Mass
326.175011
Exact Mass
326.02798165
Charge
0
InChI
InChI=1S/C10H13N2O7P.Na/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6;/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14);/q;+1/p-1
InChIKey
ICCXAEUSFHFYLK-UHFFFAOYSA-M
Canonic Smiles
O=c1[nH]c(=O)n(cc1C)C1OC2C(C1)OP(=O)(OC2)[O-].[Na+]
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)C1CC2C(O1)COP(=O)(O2)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
1.8574617
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6996787
LogD (pH = 7.4)
-2.7233658
Log P
-0.34608182
Molar Refractivity
61.3842
Polarizability
25.267416
Polar Surface Area
117.23
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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