Molecule

ID:104902

General Information
Structure
MolImage
Molecular Formula
C₄H₅Cl₂NaO₂
Molecular Mass
178.97707
Exact Mass
177.95642904
Charge
0
InChI
InChI=1S/C4H6Cl2O2.Na/c1-4(6,2-5)3(7)8;/h2H2,1H3,(H,7,8);/q;+1/p-1
InChIKey
WESJNFANGQJVKA-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(CCl)(Cl)C.[Na+]
Isomeric Smiles
[Na+].CC(Cl)(CCl)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2740462
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.584246
LogD (pH = 7.4)
-1.8082595
Log P
1.6232101
Molar Refractivity
42.0359
Polarizability
12.398768
Polar Surface Area
40.13
Rotatable Bonds
2
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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