Molecule

ID:59815

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀O₃
Molecular Mass
260.3282
Exact Mass
260.1412445
Charge
0
InChI
InChI=1S/C16H20O3/c1-3-4-5-6-7-14-11(2)13-9-8-12(17)10-15(13)19-16(14)18/h8-10,17H,3-7H2,1-2H3
InChIKey
RCRLOVSDQMDTML-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1c(=O)oc2c(c1C)ccc(c2)O
Isomeric Smiles
c1(=O)c(c(c2c(o1)cc(cc2)O)C)CCCCCC
Calculated Properties
JChem
Acid pKa
7.776455
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.395305
LogD (pH = 7.4)
4.2463574
Log P
4.3975825
Molar Refractivity
75.1736
Polarizability
29.189753
Polar Surface Area
46.53
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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