Molecule

ID:77592

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₃
Molecular Mass
226.65624
Exact Mass
226.03967189
Charge
0
InChI
InChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey
SSYWONPQBLHLSL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Cc1ccc(cc1)Cl
Isomeric Smiles
O(C(=O)C(=O)Cc1ccc(cc1)Cl)CC
Calculated Properties
JChem
Acid pKa
12.319018
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2402937
LogD (pH = 7.4)
3.2402885
Log P
3.2402937
Molar Refractivity
57.0341
Polarizability
22.27705
Polar Surface Area
43.37
Rotatable Bonds
5
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
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References
Bioactivity
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