Molecule

ID:113061

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-5-12(15)10-6-8-11(9-7-10)17-13(16)14(2,3)4/h6-9H,5H2,1-4H3
InChIKey
CZDYREYTQIPCTK-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1)OC(=O)C(C)(C)C
Isomeric Smiles
C(=O)(Oc1ccc(C(=O)CC)cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.734146
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6382265
LogD (pH = 7.4)
3.6382265
Log P
3.6382265
Molar Refractivity
65.9225
Polarizability
25.852242
Polar Surface Area
43.37
Rotatable Bonds
5
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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