Molecule

ID:6729

General Information
Structure
Molecular Formula
C₉H₆F₄O
Molecular Mass
206.1369528
Exact Mass
206.03547769
Charge
0
InChI
InChI=1S/C9H6F4O/c1-5(14)8-6(9(11,12)13)3-2-4-7(8)10/h2-4H,1H3
InChIKey
IYMYYQMPOBPRPU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(F)cccc1C(F)(F)F
Isomeric Smiles
c1ccc(c(c1C(F)(F)F)C(=O)C)F
Calculated Properties
JChem
Acid pKa
14.764326
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
15.147369
Polar Surface Area
17.07
Rotatable Bonds
2
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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