Molecule

ID:100427

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₂O₂
Molecular Mass
198.1661264
Exact Mass
198.04923594
Charge
0
InChI
InChI=1S/C10H8F2O2/c11-5-1-2-6(9(12)3-5)7-4-8(7)10(13)14/h1-3,7-8H,4H2,(H,13,14)
InChIKey
RPXLAIOPAHDAFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC1c1ccc(cc1F)F
Isomeric Smiles
OC(=O)C1CC1c1ccc(cc1F)F
Calculated Properties
JChem
Acid pKa
3.4930112
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.26428488
LogD (pH = 7.4)
-1.1147833
Log P
2.2626774
Molar Refractivity
45.1193
Polarizability
16.989622
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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