Molecule

ID:96541

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-4,13H
InChIKey
ZLMUFCNWTPSOSN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)C(F)(F)F)O
Isomeric Smiles
Oc1c(cc(cc1)C=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.1764984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.177746
LogD (pH = 7.4)
1.065286
Log P
2.2600312
Molar Refractivity
40.5966
Polarizability
14.179313
Polar Surface Area
37.3
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
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Molecule Details
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References
Bioactivity
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