Molecule

ID:57360

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClO₄
Molecular Mass
254.66634
Exact Mass
254.03458651
Charge
0
InChI
InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKey
BDFNRYGGOPNIAG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)c1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)Cl)C(=O)CC(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.987489
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0522802
LogD (pH = 7.4)
3.0413437
Log P
3.0524216
Molar Refractivity
62.4734
Polarizability
24.220963
Polar Surface Area
60.44
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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