Molecule

ID:8275

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂
Molecular Mass
190.1193096
Exact Mass
190.02416406
Charge
0
InChI
InChI=1S/C8H5F3O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
InChIKey
NGEKZFHYZPHNKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)cc(cc1F)F
Isomeric Smiles
c1c(cc(c(c1F)CC(=O)O)F)F
Calculated Properties
JChem
Acid pKa
2.8228765
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5818433
LogD (pH = 7.4)
-1.4531091
Log P
2.0391
Molar Refractivity
38.0148
Polarizability
13.9745455
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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