Molecule

ID:87150

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-6-5-10(13)7(2)8(3)11(6)14-9(4)12/h5,13H,1-4H3
InChIKey
JFNARRJEBQBMJF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1c(C)cc(c(c1C)C)O
Isomeric Smiles
O(c1c(c(c(cc1C)O)C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
10.0687
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.817194
LogD (pH = 7.4)
2.8162804
Log P
2.8172057
Molar Refractivity
54.2949
Polarizability
20.659407
Polar Surface Area
46.53
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
No Data Available
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Molecule Details
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References
Bioactivity
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