Molecule

ID:130554

General Information
Structure
MolImage
Molecular Formula
C₆H₃Na₃O₈
Molecular Mass
272.05253
Exact Mass
271.9520999
Charge
0
InChI
InChI=1S/C6H6O8.3Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;;;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3
InChIKey
WSDSCXNEGCRTMS-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)C(C(=O)C(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+].[Na+]
Isomeric Smiles
C(C(C(=O)[O-])O)(C(=O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
2.1213906
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
-6.860807
LogD (pH = 7.4)
-10.427797
Log P
-1.0897429
Molar Refractivity
69.0242
Polarizability
14.354916
Polar Surface Area
157.69
Rotatable Bonds
5
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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