Molecule

ID:133997

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₂NaO₁₁P
Molecular Mass
391.180551
Exact Mass
391.01546516
Charge
0
InChI
InChI=1S/C10H13N2O11P.Na/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21;/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21);
InChIKey
VKLFATVJVBCIDP-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(OC1n1c(=O)[nH]c(=O)cc1C(=O)O)COP(=O)(O)O.[Na]
Isomeric Smiles
c1c(n(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)O)O)O)C(=O)O.[Na]
Calculated Properties
JChem
Acid pKa
1.2130129
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-7.9186134
LogD (pH = 7.4)
-9.835156
Log P
-2.9111817
Molar Refractivity
70.7438
Polarizability
28.087341
Polar Surface Area
203.16
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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