Molecule

ID:41094

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClO₄
Molecular Mass
240.63976
Exact Mass
240.01893645
Charge
0
InChI
InChI=1S/C11H9ClO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKey
PIULUHUQDVELBO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccc(cc1)Cl
Isomeric Smiles
C(=O)(CC(=O)c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.9880705
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6954725
LogD (pH = 7.4)
2.6845503
Log P
2.6956136
Molar Refractivity
57.7248
Polarizability
22.397072
Polar Surface Area
60.44
Rotatable Bonds
5
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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