Molecule

ID:133291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₂NaO₁₄P₃
Molecular Mass
491.131453
Exact Mass
490.96338234
Charge
0
InChI
InChI=1S/C9H15N2O14P3.Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17;/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17);
InChIKey
ISKGXNFLJOMAKE-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O.[Na]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O.[Na]
Calculated Properties
JChem
Acid pKa
0.89528304
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-9.158568
LogD (pH = 7.4)
-9.894156
Log P
-2.4817672
Molar Refractivity
83.6736
Polarizability
34.385967
Polar Surface Area
238.69
Rotatable Bonds
8
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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