Molecule

ID:53774

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9(2)8-15-11-5-3-10(4-6-11)7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKey
APXLSLWSMWRTTL-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)CC(=O)O)C
Isomeric Smiles
C(=O)(Cc1ccc(OCC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
3.9295785
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1204273
LogD (pH = 7.4)
-0.50043285
Log P
2.697626
Molar Refractivity
57.573
Polarizability
22.56177
Polar Surface Area
46.53
Rotatable Bonds
5
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
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References
Bioactivity
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