Molecule

ID:41500

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O₄
Molecular Mass
242.31138
Exact Mass
242.15180918
Charge
0
InChI
InChI=1S/C13H22O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKey
FUOPELSDMOAUBM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)C1CCCCC1
Isomeric Smiles
C(C(=O)OCC)(C(=O)OCC)C1CCCCC1
Calculated Properties
JChem
Acid pKa
14.029003
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.818841
LogD (pH = 7.4)
2.8188407
Log P
2.818841
Molar Refractivity
63.7481
Polarizability
25.502428
Polar Surface Area
52.6
Rotatable Bonds
7
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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