Molecule

ID:135637

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₂Na₂O₉P
Molecular Mass
370.1317588
Exact Mass
369.99382492
Charge
0
InChI
InChI=1S/C9H13N2O9P.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1/i10+1,11+1;;
InChIKey
KURVIXMFFSNONZ-SOIXSBQKSA-L
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1[15n]1ccc(=O)[15nH]c1=O)COP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
c1c[15n](c(=O)[15nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.2255025
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-4.98036
LogD (pH = 7.4)
-6.070781
Log P
-2.538808
Molar Refractivity
61.1951
Polarizability
25.270445
Polar Surface Area
171.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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