Molecule

ID:90689

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-7(2)9-4-5-11(13)10(6-9)8(3)12/h4-7,13H,1-3H3
InChIKey
SGDUYSKZFFCUOU-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(c1)C(=O)C)O)C
Isomeric Smiles
O=C(c1c(ccc(c1)C(C)C)O)C
Calculated Properties
JChem
Acid pKa
9.423095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1222856
LogD (pH = 7.4)
3.118267
Log P
3.122337
Molar Refractivity
52.6325
Polarizability
20.112328
Polar Surface Area
37.3
Rotatable Bonds
2
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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