Molecule

ID:50130

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-4-7-15-13-6-5-11(10(2)3)8-12(13)9-14/h5-6,8-10H,4,7H2,1-3H3
InChIKey
IZYIRLVTOAYCQJ-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1C=O)C(C)C
Isomeric Smiles
c1(cc(ccc1OCCC)C(C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6524165
LogD (pH = 7.4)
3.6524165
Log P
3.6524165
Molar Refractivity
62.5686
Polarizability
23.87297
Polar Surface Area
26.3
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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