Molecule

ID:44269

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₂
Molecular Mass
190.23836
Exact Mass
190.09937969
Charge
0
InChI
InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+
InChIKey
SJDOOXOUSJDYFE-VMPITWQZSA-N
Canonic Smiles
CC(c1ccc(cc1)/C=C/C(=O)O)C
Isomeric Smiles
C(=O)(/C=C/c1ccc(cc1)C(C)C)O
Calculated Properties
JChem
Acid pKa
4.7431307
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5549068
LogD (pH = 7.4)
0.7779181
Log P
3.3810954
Molar Refractivity
57.2507
Polarizability
21.63969
Polar Surface Area
37.3
Rotatable Bonds
3
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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