Molecule

ID:44801

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FO₂
Molecular Mass
206.2129432
Exact Mass
206.07430781
Charge
0
InChI
InChI=1S/C12H11FO2/c1-7-4-8-2-3-9(13)5-11(8)10(7)6-12(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)
InChIKey
QDDPPRDVFIJASZ-UHFFFAOYSA-N
Canonic Smiles
CC1=C(CC(=O)O)c2c(C1)ccc(c2)F
Isomeric Smiles
C1(=C(Cc2c1cc(cc2)F)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0611415
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.060618
LogD (pH = 7.4)
-0.6114633
Log P
2.5114944
Molar Refractivity
55.1026
Polarizability
20.664557
Polar Surface Area
37.3
Rotatable Bonds
2
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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