Molecule
ID:27492
General Information
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9H,3-5,10H2,1-2H3
InChIKey
DGRPJRSRLYATME-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)C(=O)CC
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCCC)CC
Calculated Properties
JChem
Acid pKa
16.862999
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.397657
LogD (pH = 7.4)
3.397657
Log P
3.397657
Molar Refractivity
61.4245
Polarizability
23.949993
Polar Surface Area
26.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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