Molecule

ID:54119

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO₄
Molecular Mass
256.68222
Exact Mass
256.05023658
Charge
0
InChI
InChI=1S/C12H13ClO4/c1-3-16-12(15)11(8(2)14)17-10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3
InChIKey
BYSZRJCFCVJFOC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)Oc1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)OC(C(=O)OCC)C(=O)C)Cl
Calculated Properties
JChem
Acid pKa
13.86517
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9575815
LogD (pH = 7.4)
2.9575813
Log P
2.7242482
Molar Refractivity
62.4595
Polarizability
24.823027
Polar Surface Area
52.6
Rotatable Bonds
6
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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