Molecule

ID:21744

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-8(2)10-4-6-11(7-5-10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)
InChIKey
JQGMFMWLOKZVBQ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccc(cc1)C(C)C
Isomeric Smiles
C(=O)(C(Oc1ccc(cc1)C(C)C)C)O
Calculated Properties
JChem
Acid pKa
4.061005
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6563244
LogD (pH = 7.4)
-0.015709337
Log P
3.1073313
Molar Refractivity
57.2905
Polarizability
22.486828
Polar Surface Area
46.53
Rotatable Bonds
4
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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