Molecule

ID:131413

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₃Na₂O₄P
Molecular Mass
237.061441
Exact Mass
236.98913088
Charge
0
InChI
InChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);;/q;2*+1/p-2
InChIKey
SXKIJBYZZDVCOF-UHFFFAOYSA-L
Canonic Smiles
O=C1N=C(N(C1)C)NP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
CN1CC(=O)N=C1NP(=O)([O-])[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
2.076184
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-5.183292
LogD (pH = 7.4)
-7.018678
Log P
-2.0926692
Molar Refractivity
37.2418
Polarizability
14.799909
Polar Surface Area
107.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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