Molecule

ID:36996

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-8-4-5-11(6-9(8)2)12(14)7-15-10(3)13/h4-6H,7H2,1-3H3
InChIKey
BCTORPVQMFXLBK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCC(=O)c1ccc(c(c1)C)C
Isomeric Smiles
c1(c(ccc(c1)C(=O)COC(=O)C)C)C
Calculated Properties
JChem
Acid pKa
13.889313
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1816134
LogD (pH = 7.4)
2.1816134
Log P
2.1816134
Molar Refractivity
57.3969
Polarizability
22.040745
Polar Surface Area
43.37
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
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References
Bioactivity
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