Molecule

ID:9172

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃O₂
Molecular Mass
178.1086096
Exact Mass
178.02416406
Charge
0
InChI
InChI=1S/C7H5F3O2/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4,11H
InChIKey
GQWMNVOVQZIPJC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1OC(F)(F)F
Isomeric Smiles
c1ccc(c(c1)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
9.55549
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.100754
LogD (pH = 7.4)
3.0977879
Log P
3.1007922
Molar Refractivity
31.1092
Polarizability
13.007332
Polar Surface Area
29.46
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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