Molecule

ID:129479

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
InChIKey
CDICDSOGTRCHMG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C=O)cc(c1O)OC
Isomeric Smiles
COc1cc(/C=C/C=O)cc(OC)c1O
Calculated Properties
JChem
Acid pKa
8.935577
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.358404
LogD (pH = 7.4)
1.346181
Log P
1.3585621
Molar Refractivity
57.0418
Polarizability
21.414827
Polar Surface Area
55.76
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
References
Bioactivity
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