Molecule

ID:101338

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2
InChIKey
RMRHXMQGVDIPCL-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1OC1CCOCC1
Isomeric Smiles
c1(OC2CCOCC2)c(CO)cccc1
Calculated Properties
JChem
Acid pKa
14.704281
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0094109
LogD (pH = 7.4)
1.0094109
Log P
1.0094109
Molar Refractivity
57.8126
Polarizability
22.631325
Polar Surface Area
38.69
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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