Molecule

ID:35172

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)/b8-5+
InChIKey
UEPNKZTXVRVVQK-VMPITWQZSA-N
Canonic Smiles
CC(CCOc1ccc(cc1)/C=C/C(=O)O)C
Isomeric Smiles
C(=O)(/C=C/c1ccc(cc1)OCCC(C)C)O
Calculated Properties
JChem
Acid pKa
3.956169
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0377269
LogD (pH = 7.4)
0.40566486
Log P
3.589333
Molar Refractivity
67.9453
Polarizability
26.07354
Polar Surface Area
46.53
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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