Molecule

ID:7113

General Information
Structure
Molecular Formula
C₈H₇F₄NO
Molecular Mass
209.1408928
Exact Mass
209.04637673
Charge
0
InChI
InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2
InChIKey
ZQQSVTYLRGGCEI-UHFFFAOYSA-N
Canonic Smiles
FC(C(Oc1ccc(cc1)N)(F)F)F
Isomeric Smiles
c1c(ccc(c1)N)OC(C(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.811844
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2777245
LogD (pH = 7.4)
2.3008204
Log P
2.3011231
Molar Refractivity
42.3471
Polarizability
15.174689
Polar Surface Area
35.25
Rotatable Bonds
3
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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