Molecule

ID:134145

General Information
Structure
MolImage
Molecular Formula
C₆H₉NaO₃
Molecular Mass
152.12363
Exact Mass
152.04493843
Charge
0
InChI
InChI=1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKey
SMDJDLCNOXJGKC-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(=O)C(CC)C.[Na+]
Isomeric Smiles
CCC(C)C(=O)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.518864
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.2195827
LogD (pH = 7.4)
-1.6157058
Log P
1.7539648
Molar Refractivity
42.6292
Polarizability
12.32327
Polar Surface Area
57.2
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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