Molecule

ID:21507

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₃
Molecular Mass
236.3068
Exact Mass
236.1412445
Charge
0
InChI
InChI=1S/C14H20O3/c1-4-10(3)11-8-6-7-9-13(11)17-12(5-2)14(15)16/h6-10,12H,4-5H2,1-3H3,(H,15,16)
InChIKey
XAMHWZJEVYGSKH-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccccc1C(CC)C
Isomeric Smiles
c1(OC(C(=O)O)CC)c(C(CC)C)cccc1
Calculated Properties
JChem
Acid pKa
4.200368
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.756085
LogD (pH = 7.4)
1.0412161
Log P
4.0744224
Molar Refractivity
66.4155
Polarizability
26.167555
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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