Molecule

ID:59533

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c13-9-5-8(6-10(14)7-9)11-3-1-2-4-12(11)15/h1-4,7-8,13,15H,5-6H2
InChIKey
VWPFVUWYRJREIQ-UHFFFAOYSA-N
Canonic Smiles
OC1=CC(=O)CC(C1)c1ccccc1O
Isomeric Smiles
C1=C(CC(CC1=O)c1c(cccc1)O)O
Calculated Properties
JChem
Acid pKa
8.4883375
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7760757
LogD (pH = 7.4)
1.7421745
Log P
1.7765211
Molar Refractivity
58.0115
Polarizability
21.703573
Polar Surface Area
57.53
Rotatable Bonds
1
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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