Molecule

ID:21886

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKey
LCMFDJQAHNDLEI-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(c1ccc(OC(CC)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.3587017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5992507
LogD (pH = 7.4)
-0.15042724
Log P
2.7690628
Molar Refractivity
53.4688
Polarizability
20.697414
Polar Surface Area
46.53
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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