Molecule

ID:18556

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₃
Molecular Mass
236.3068
Exact Mass
236.1412445
Charge
0
InChI
InChI=1S/C14H20O3/c1-9(2)11-7-6-10(3)8-12(11)17-14(4,5)13(15)16/h6-9H,1-5H3,(H,15,16)
InChIKey
KUVBUGMRSPUHHK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OC(C(=O)O)(C)C)C(C)C
Isomeric Smiles
c1(OC(C(=O)O)(C)C)c(ccc(c1)C)C(C)C
Calculated Properties
JChem
Acid pKa
4.187466
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7229638
LogD (pH = 7.4)
1.011573
Log P
4.0535183
Molar Refractivity
67.045
Polarizability
26.090513
Polar Surface Area
46.53
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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