Molecule

ID:97080

General Information
Structure
Molecular Formula
C₆H₅F₃N₂
Molecular Mass
162.1125096
Exact Mass
162.04048283
Charge
0
InChI
InChI=1S/C6H5F3N2/c7-2-1-3(10)6(11)5(9)4(2)8/h1H,10-11H2
InChIKey
WWDBSPRMQHYOOQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(F)c(c(c1N)F)F
Isomeric Smiles
Nc1c(c(c(c(c1)F)F)F)N
Calculated Properties
JChem
Acid pKa
17.646605
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.74342525
LogD (pH = 7.4)
0.7434988
Log P
0.7434997
Molar Refractivity
36.108
Polarizability
11.981253
Polar Surface Area
52.04
Rotatable Bonds
0
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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