Molecule

ID:51054

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂
Molecular Mass
162.1125096
Exact Mass
162.04048283
Charge
0
InChI
InChI=1S/C6H5F3N2/c1-4-5(6(7,8)9)11-3-2-10-4/h2-3H,1H3
InChIKey
VUPRXJGQBKPZNW-UHFFFAOYSA-N
Canonic Smiles
Cc1nccnc1C(F)(F)F
Isomeric Smiles
c1(c(nccn1)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.932966
LogD (pH = 7.4)
0.93296987
Log P
0.9329699
Molar Refractivity
31.9374
Polarizability
11.675192
Polar Surface Area
25.78
Rotatable Bonds
1
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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