Molecule

ID:41398

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)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3
InChIKey
GNKBFLQRYZPLOA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccccc1Cl
Isomeric Smiles
C(=O)(CC(=O)C(=O)OC)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
8.144853
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6946313
LogD (pH = 7.4)
2.6238017
Log P
2.6956136
Molar Refractivity
57.7248
Polarizability
22.408562
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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