Molecule

ID:7729

General Information
Structure
Molecular Formula
C₈H₅F₃O
Molecular Mass
174.1199096
Exact Mass
174.02924944
Charge
0
InChI
InChI=1S/C8H5F3O/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,1H3
InChIKey
KXVIYAHOUAMVJX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(F)c(c(c1)F)F
Isomeric Smiles
c1(c(c(cc(c1)C(=O)C)F)F)F
Calculated Properties
JChem
Acid pKa
15.723408
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9589992
LogD (pH = 7.4)
1.9589992
Log P
1.9589992
Molar Refractivity
37.11
Polarizability
13.371468
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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