Molecule

ID:80225

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-5-6-11(14)10-8-12(15-3)9(2)7-13(10)16-4/h5-8H,1-4H3
InChIKey
PFDBIEPVJRRKLR-UHFFFAOYSA-N
Canonic Smiles
C/C=C/C(=O)c1cc(OC)c(cc1OC)C
Isomeric Smiles
O=C(c1c(cc(c(c1)OC)C)OC)/C=C/C
Calculated Properties
JChem
Acid pKa
16.957674
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8719
LogD (pH = 7.4)
2.8719
Log P
2.8719
Molar Refractivity
64.7496
Polarizability
24.304045
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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