Molecule

ID:102189

General Information
Structure
MolImage
Molecular Formula
C₄H₁₆N₃Na₂O₉P
Molecular Mass
327.137841
Exact Mass
327.0419543
Charge
0
InChI
InChI=1S/C4H10N3O5P.2Na.4H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;;4*1H2/q;2*+1;;;;/p-2
InChIKey
HUWYWJSJJDCZRQ-UHFFFAOYSA-L
Canonic Smiles
OC(=O)CN(C(=N)NP(=O)([O-])[O-])C.O.O.O.O.[Na+].[Na+]
Isomeric Smiles
O.O.O.O.[Na+].[Na+].CN(CC(=O)O)C(=N)NP(=O)([O-])[O-]
Calculated Properties
JChem
Acid pKa
-1.0991335
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-5.959083
LogD (pH = 7.4)
-8.043281
Log P
-2.2505374
Molar Refractivity
50.9345
Polarizability
16.054533
Polar Surface Area
139.61
Rotatable Bonds
3
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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