Molecule

ID:17641

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey
UXIHUHNPOHTZAQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccc(c(c1)C)C
Isomeric Smiles
c1(cc(c(cc1)C)C)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3779616
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2306453
LogD (pH = 7.4)
-0.52229446
Log P
2.3825989
Molar Refractivity
57.4365
Polarizability
21.792315
Polar Surface Area
54.37
Rotatable Bonds
4
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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