Molecule

ID:25889

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3
InChIKey
YUWQIFGCZPFOAL-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1OC)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCCC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.249736
LogD (pH = 7.4)
2.249736
Log P
2.249736
Molar Refractivity
54.841
Polarizability
20.942194
Polar Surface Area
35.53
Rotatable Bonds
5
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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