Molecule

ID:86575

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₃
Molecular Mass
226.65624
Exact Mass
226.03967189
Charge
0
InChI
InChI=1S/C11H11ClO3/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3
InChIKey
QOOLFYCEZZCVSE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(=O)C)Oc1ccc(cc1)Cl
Isomeric Smiles
O(c1ccc(cc1)Cl)C(C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
12.303213
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5511715
LogD (pH = 7.4)
2.5511663
Log P
2.5511715
Molar Refractivity
56.4929
Polarizability
22.259027
Polar Surface Area
43.37
Rotatable Bonds
4
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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