Molecule

ID:25903

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKey
ZOHLMEIZTKTCMI-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1OCC)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.606544
LogD (pH = 7.4)
2.606544
Log P
2.606544
Molar Refractivity
59.5896
Polarizability
22.78159
Polar Surface Area
35.53
Rotatable Bonds
6
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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