Molecule

ID:99627

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃FO₃
Molecular Mass
212.2175232
Exact Mass
212.0848725
Charge
0
InChI
InChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
FDDUDQLEOGNYIT-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(c(c1)F)C(=O)O
Isomeric Smiles
O(c1cc(c(cc1)C(=O)O)F)CCCC
Calculated Properties
JChem
Acid pKa
3.6116621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0556519
LogD (pH = 7.4)
-0.39917585
Log P
2.9397583
Molar Refractivity
53.8674
Polarizability
20.425936
Polar Surface Area
46.53
Rotatable Bonds
5
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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