Molecule

ID:34674

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3
InChIKey
JLCDSZXBELPBRD-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(cc1)OC
Isomeric Smiles
C(=O)(c1ccc(cc1)OC)CCC
Calculated Properties
JChem
Acid pKa
17.516703
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5183265
LogD (pH = 7.4)
2.5183265
Log P
2.5183265
Molar Refractivity
52.1519
Polarizability
20.262161
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
No Data Available
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Molecule Details
References
Bioactivity
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