Molecule

ID:133014

General Information
Structure
MolImage
Molecular Formula
C₃H₅Na₂O₄P
Molecular Mass
182.022701
Exact Mass
181.97208383
Charge
0
InChI
InChI=1S/C3H7O4P.2Na/c1-2-3(7-2)8(4,5)6;;/h2-3H,1H3,(H2,4,5,6);;/q;2*+1/p-2/t2-,3+;;/m0../s1
InChIKey
QZIQJIKUVJMTDG-JSTPYPERSA-L
Canonic Smiles
C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Na+].[Na+]
Calculated Properties
Provided by Enamine
CLogP
-0.42
H Donor
0
Polar Surface Area
75.72
Rotatable Bonds
1
JChem
Polar Surface Area
75.72
H Donor
0
H Acceptors
4
Rotatable Bonds
1
Lipinski's Rule of Five
true
Log P
-0.74
LogD (pH = 5.5)
-3.04
LogD (pH = 7.4)
-3.18
Acid pKa
1.25
Molar Refractivity
23.63
Polarizability
10.59
LOG S
1.63
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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