Molecule

ID:57879

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClO₄
Molecular Mass
206.62354
Exact Mass
206.03458651
Charge
0
InChI
InChI=1S/C8H11ClO4/c1-2-12-7(10)6-3-5(4-9)13-8(6)11/h5-6H,2-4H2,1H3
InChIKey
NEMJQRNPBNDMAB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CC(OC1=O)CCl
Isomeric Smiles
C1(=O)OC(CC1C(=O)OCC)CCl
Calculated Properties
JChem
Acid pKa
11.466607
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1111887
LogD (pH = 7.4)
1.1111522
Log P
1.1111891
Molar Refractivity
45.131
Polarizability
18.281343
Polar Surface Area
52.6
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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