Molecule

ID:113753

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-6-9-7(12)4-3-5-8(9)15-10(6)11(13)14-2/h3-5H2,1-2H3
InChIKey
BKMDRLUXEMRBNW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1oc2c(c1C)C(=O)CCC2
Isomeric Smiles
c12c(c(oc1CCCC2=O)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
15.188999
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6223633
LogD (pH = 7.4)
1.6223633
Log P
1.6223633
Molar Refractivity
53.8156
Polarizability
20.15241
Polar Surface Area
56.51
Rotatable Bonds
2
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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