Molecule

ID:79504

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₃
Molecular Mass
236.3068
Exact Mass
236.1412445
Charge
0
InChI
InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3
InChIKey
VHAHDEBHRBHPIK-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1cc(C(=O)C)c(cc1O)O
Isomeric Smiles
O=C(c1cc(c(cc1O)O)CCCCCC)C
Calculated Properties
JChem
Acid pKa
8.137554
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.309035
LogD (pH = 7.4)
4.237557
Log P
4.3100276
Molar Refractivity
68.4688
Polarizability
26.242321
Polar Surface Area
57.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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