Molecule

ID:39846

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-8-4-7-11(14)9-12(15)10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2
InChIKey
ABRRTHDEPSSYPT-UHFFFAOYSA-N
Canonic Smiles
OCCCC(=O)CC(=O)c1ccccc1
Isomeric Smiles
C(=O)(CC(=O)CCCO)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.246953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4610955
LogD (pH = 7.4)
1.455043
Log P
1.4611732
Molar Refractivity
57.5126
Polarizability
22.122686
Polar Surface Area
54.37
Rotatable Bonds
6
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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