Molecule

ID:13110

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁FO₃
Molecular Mass
234.2230432
Exact Mass
234.06922243
Charge
0
InChI
InChI=1S/C13H11FO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKey
PEMSGNPALUHKCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(o1)c1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)c1oc(cc1)CCC(=O)O)F
Calculated Properties
JChem
Acid pKa
4.469728
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6022056
LogD (pH = 7.4)
-0.16346706
Log P
2.6698303
Molar Refractivity
59.7416
Polarizability
23.840681
Polar Surface Area
50.44
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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