Molecule

ID:120226

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
InChIKey
PMGCQNGBLMMXEW-UHFFFAOYSA-N
Canonic Smiles
CC(CCOC(=O)c1ccccc1O)C
Isomeric Smiles
c1(C(=O)OCCC(C)C)c(O)cccc1
Calculated Properties
JChem
Acid pKa
9.71964
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9340496
LogD (pH = 7.4)
3.9320161
Log P
3.9340756
Molar Refractivity
58.4864
Polarizability
22.719097
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
References
Bioactivity
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