Molecule

ID:7563

General Information
Structure
Molecular Formula
C₈H₆F₄O
Molecular Mass
194.1262528
Exact Mass
194.03547769
Charge
0
InChI
InChI=1S/C8H6F4O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3,13H,4H2
InChIKey
LTWAIZVPDMHGOE-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(F)cc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(cc(c1)CO)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.73496
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2264464
LogD (pH = 7.4)
2.2264464
Log P
2.2264464
Molar Refractivity
39.064
Polarizability
13.906217
Polar Surface Area
20.23
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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