Molecule

ID:15430

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-2-15-13-8-7-10(9-14)11-5-3-4-6-12(11)13/h7-9H,2-6H2,1H3
InChIKey
BONUTBXJGDBKSM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c2c1CCCC2)C=O
Isomeric Smiles
c12c(c(ccc1C=O)OCC)CCCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3371391
LogD (pH = 7.4)
3.3371391
Log P
3.3371391
Molar Refractivity
61.336
Polarizability
23.062225
Polar Surface Area
26.3
Rotatable Bonds
3
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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