Molecule

ID:71222

General Information
Structure
Molecular Formula
C₁₁H₉F₃O
Molecular Mass
214.1837696
Exact Mass
214.06054957
Charge
0
InChI
InChI=1S/C11H9F3O/c12-8-5-4-7(11(13)14)6-2-1-3-9(15)10(6)8/h4-5,11H,1-3H2
InChIKey
FSSSVKSYCYMUGI-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(c2c1CCCC2=O)F)F
Isomeric Smiles
C1(=O)CCCc2c(ccc(c12)F)C(F)F
Calculated Properties
JChem
Acid pKa
15.779356
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8129146
LogD (pH = 7.4)
2.8129146
Log P
2.8129146
Molar Refractivity
49.6271
Polarizability
18.118206
Polar Surface Area
17.07
Rotatable Bonds
1
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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