Molecule

ID:25918

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h3,5-6,8-9H,1,4,7H2,2H3
InChIKey
JHYGKIUUKNSJTF-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccc(cc1OCC)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCC=C)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4584634
LogD (pH = 7.4)
2.4584634
Log P
2.4584634
Molar Refractivity
59.4797
Polarizability
22.539057
Polar Surface Area
35.53
Rotatable Bonds
6
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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