Molecule

ID:22244

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂
Molecular Mass
162.1125096
Exact Mass
162.04048283
Charge
0
InChI
InChI=1S/C6H5F3N2/c7-6(8,9)4-2-1-3-11-5(4)10/h1-3H,(H2,10,11)
InChIKey
YWOWJQMFMXHLQD-UHFFFAOYSA-N
Canonic Smiles
Nc1ncccc1C(F)(F)F
Isomeric Smiles
c1(c(cccn1)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
19.779646
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.90496075
LogD (pH = 7.4)
1.3866737
Log P
1.3989534
Molar Refractivity
34.8887
Polarizability
11.896307
Polar Surface Area
38.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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