Molecule

ID:76759

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3
InChIKey
PCBSXBYCASFXTM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCC(=O)C
Isomeric Smiles
O=C(CCc1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
19.591543
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2275171
LogD (pH = 7.4)
2.2275171
Log P
2.2275171
Molar Refractivity
51.9809
Polarizability
20.282484
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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