Molecule

ID:84057

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃
Molecular Mass
228.24328
Exact Mass
228.07864424
Charge
0
InChI
InChI=1S/C14H12O3/c1-16-12-6-4-11(5-7-12)14(15)9-8-13-3-2-10-17-13/h2-10H,1H3
InChIKey
BHFGGNLNMIPQQY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=C/c1ccco1
Isomeric Smiles
o1c(ccc1)/C=C/C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.195224
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7929008
LogD (pH = 7.4)
2.7929008
Log P
2.7929008
Molar Refractivity
65.7311
Polarizability
24.711733
Polar Surface Area
39.44
Rotatable Bonds
4
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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