Molecule

ID:6702

General Information
Structure
Molecular Formula
C₉H₆F₄O
Molecular Mass
206.1369528
Exact Mass
206.03547769
Charge
0
InChI
InChI=1S/C9H6F4O/c1-5(14)6-2-3-7(8(10)4-6)9(11,12)13/h2-4H,1H3
InChIKey
NXQBONPKAOTSNA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)C(=O)C)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.821035
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5514438
LogD (pH = 7.4)
2.5514438
Log P
2.5514438
Molar Refractivity
42.6509
Polarizability
15.144621
Polar Surface Area
17.07
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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