Molecule

ID:21688

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
FPVCSFOUVDLTDG-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)OCC(=O)O)C
Isomeric Smiles
C(=O)(COc1ccc(cc1)C(C)C)O
Calculated Properties
JChem
Acid pKa
4.0306544
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0584931
LogD (pH = 7.4)
-0.60265696
Log P
2.538567
Molar Refractivity
52.7966
Polarizability
20.648998
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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