Molecule

ID:25966

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c1-12-5-3-6-13(9-12)11-19-16-14(10-17)7-4-8-15(16)18-2/h3-10H,11H2,1-2H3
InChIKey
CCUWTZOKQKVRNV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OCc1cccc(c1)C)C=O
Isomeric Smiles
c1(OCc2cc(ccc2)C)c(C=O)cccc1OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6083002
LogD (pH = 7.4)
3.6083002
Log P
3.6083002
Molar Refractivity
75.2222
Polarizability
28.6149
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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