Molecule

ID:9564

General Information
Structure
Molecular Formula
C₁₁H₁₁FO₄
Molecular Mass
226.2010432
Exact Mass
226.06413705
Charge
0
InChI
InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
InChIKey
SNRFVYKMDZSFED-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1F)C(=O)CCC(=O)O
Isomeric Smiles
c1(cc(c(cc1)OC)F)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3842492
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.76184124
LogD (pH = 7.4)
-2.0660565
Log P
1.3407867
Molar Refractivity
54.0337
Polarizability
20.581799
Polar Surface Area
63.6
Rotatable Bonds
5
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
References
Bioactivity
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