Molecule

ID:130965

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂NaO₈P
Molecular Mass
345.198231
Exact Mass
345.04637136
Charge
0
InChI
InChI=1S/C10H15N2O8P.Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);
InChIKey
JNXCMOLRXHDGBN-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O.[Na]
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)O.[Na]
Calculated Properties
JChem
Acid pKa
1.093422
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.707486
LogD (pH = 7.4)
-4.8867335
Log P
-1.2426196
Molar Refractivity
66.2849
Polarizability
26.567314
Polar Surface Area
145.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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