Molecule

ID:11830

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₆O₂
Molecular Mass
258.1172792
Exact Mass
258.01154869
Charge
0
InChI
InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
InChIKey
PINBPLCVZSKLTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
2.9838417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9092456
LogD (pH = 7.4)
-0.089953035
Log P
3.3865256
Molar Refractivity
45.2616
Polarizability
15.782945
Polar Surface Area
37.3
Rotatable Bonds
3
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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