Molecule

ID:98633

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₄NO
Molecular Mass
195.1143128
Exact Mass
195.03072667
Charge
0
InChI
InChI=1S/C7H5F4NO/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3H,12H2
InChIKey
HQUWXEXDIIWBBY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1N)OC(F)(F)F
Isomeric Smiles
Nc1c(ccc(c1)OC(F)(F)F)F
Calculated Properties
JChem
Acid pKa
18.048223
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7181022
LogD (pH = 7.4)
2.718133
Log P
2.7181334
Molar Refractivity
34.0451
Polarizability
13.399609
Polar Surface Area
35.25
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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