Molecule

ID:102202

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₃Na₂O₇P
Molecular Mass
351.160781
Exact Mass
351.02082493
Charge
0
InChI
InChI=1S/C9H14N3O7P.2Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17;;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);;/q;2*+1/p-2
InChIKey
IJFRULGDDRUYQN-UHFFFAOYSA-L
Canonic Smiles
OC1CC(OC1COP(=O)([O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])[O-])O1
Calculated Properties
JChem
Acid pKa
1.1300277
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-4.460119
LogD (pH = 7.4)
-5.5439005
Log P
-2.630086
Molar Refractivity
61.6636
Polarizability
25.110685
Polar Surface Area
160.57
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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