Molecule

ID:30718

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-7-3-4-10-9(5-11(13)14)6-15-12(10)8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKey
XAWXMMAWTRIWER-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1coc2c1ccc(c2C)C
Isomeric Smiles
c12occ(c1ccc(c2C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.8568463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.065374
LogD (pH = 7.4)
0.29521978
Log P
2.7969604
Molar Refractivity
56.2891
Polarizability
22.4184
Polar Surface Area
50.44
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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