Molecule

ID:79595

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O₄
Molecular Mass
278.34348
Exact Mass
278.15180918
Charge
0
InChI
InChI=1S/C16H22O4/c1-2-3-4-5-12-20-14-8-6-13(7-9-14)15(17)10-11-16(18)19/h6-9H,2-5,10-12H2,1H3,(H,18,19)
InChIKey
MNOIELCLJGGCGM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)OCCCCCC)O
Calculated Properties
JChem
Acid pKa
3.6243167
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5392267
LogD (pH = 7.4)
0.07672263
Log P
3.4111211
Molar Refractivity
76.8929
Polarizability
29.987299
Polar Surface Area
63.6
Rotatable Bonds
10
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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