Molecule

ID:77586

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
MVXLURPNIOZKDD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OCCCC)C(=O)O
Isomeric Smiles
OC(=O)c1cc(c(cc1)OC)OCCCC
Calculated Properties
JChem
Acid pKa
4.141851
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2655205
LogD (pH = 7.4)
-0.43278086
Log P
2.6393852
Molar Refractivity
60.1142
Polarizability
23.235092
Polar Surface Area
55.76
Rotatable Bonds
6
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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