Molecule

ID:35453

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-8(12)6-11(13)9-4-3-5-10(7-9)14-2/h3-5,7H,6H2,1-2H3
InChIKey
HUXYMKWEORLDII-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)CC(=O)C
Isomeric Smiles
C(=O)(CC(=O)C)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
8.864763
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5948887
LogD (pH = 7.4)
1.5804411
Log P
1.5950761
Molar Refractivity
52.8192
Polarizability
20.33964
Polar Surface Area
43.37
Rotatable Bonds
4
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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