Molecule

ID:50087

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-5-15-12-7-6-10(9-14)8-11(12)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey
DPWPVBWJIABALM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C(C)(C)C)C=O
Isomeric Smiles
c1(C(C)(C)C)c(ccc(c1)C=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4299412
LogD (pH = 7.4)
3.4299412
Log P
3.4299412
Molar Refractivity
62.5197
Polarizability
23.87118
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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