Molecule

ID:55917

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₄
Molecular Mass
242.65564
Exact Mass
242.03458651
Charge
0
InChI
InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
InChIKey
URXVLIVRJJNJII-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1)Cl)CC(=O)O
Isomeric Smiles
C(CC(=O)O)(CC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.6510248
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9499831
LogD (pH = 7.4)
-4.2230287
Log P
2.0709534
Molar Refractivity
57.5864
Polarizability
22.539427
Polar Surface Area
74.6
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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