Molecule

ID:102740

General Information
Structure
MolImage
Molecular Formula
C₃H₁₇Na₂O₁₁P
Molecular Mass
306.113781
Exact Mass
306.03038656
Charge
0
InChI
InChI=1S/C3H9O6P.2Na.5H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;5*1H2/q;2*+1;;;;;/p-2
InChIKey
PEMUISUYOHQFQH-UHFFFAOYSA-L
Canonic Smiles
OCC(OP(=O)([O-])[O-])CO.O.O.O.O.O.[Na+].[Na+]
Isomeric Smiles
O.O.O.O.O.[Na+].[Na+].OCC(CO)OP(=O)([O-])[O-]
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
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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