Molecule

ID:131815

General Information
Structure
MolImage
Molecular Formula
C₃H₉Na₂O₇P
Molecular Mass
234.052661
Exact Mass
233.98812782
Charge
0
InChI
InChI=1S/C3H9O6P.2Na.H2O/c4-1-3(2-5)9-10(6,7)8;;;/h3-5H,1-2H2,(H2,6,7,8);;;1H2/q;2*+1;/p-2
InChIKey
ROPZSVKNEIIIDE-UHFFFAOYSA-L
Canonic Smiles
OCC(OP(=O)([O-])[O-])CO.O.[Na+].[Na+]
Isomeric Smiles
C(C(CO)OP(=O)([O-])[O-])O.O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.1346252
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.4191055
LogD (pH = 7.4)
-5.5677385
Log P
-1.9625801
Molar Refractivity
29.1456
Polarizability
12.625253
Polar Surface Area
112.88
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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