Molecule

ID:37206

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
LYELHFOIWWRZNU-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1OCC)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCCC)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1379337
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1740329
LogD (pH = 7.4)
-0.52308655
Log P
2.5516245
Molar Refractivity
60.2618
Polarizability
23.234947
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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