Molecule

ID:25755

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKey
FIKUHWAANCXBGJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)CC(=O)O
Isomeric Smiles
c1(c(ccc(c1)CC(=O)O)OCC)OCC
Calculated Properties
JChem
Acid pKa
4.06577
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5628191
LogD (pH = 7.4)
-1.1108724
Log P
2.0092676
Molar Refractivity
59.7892
Polarizability
23.259945
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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