Molecule

ID:58609

General Information
Structure
MolImage
Molecular Formula
C₄H₅F₃N₂
Molecular Mass
138.0911096
Exact Mass
138.04048283
Charge
0
InChI
InChI=1S/C4H5F3N2/c5-4(6,7)3-8-1-2-9-3/h1-2H2,(H,8,9)
InChIKey
AJVDOFRZQWMSLK-UHFFFAOYSA-N
Canonic Smiles
FC(C1=NCCN1)(F)F
Isomeric Smiles
C1(=NCCN1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.477928
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.501629
LogD (pH = 7.4)
0.501629
Log P
0.501629
Molar Refractivity
25.3576
Polarizability
8.948955
Polar Surface Area
24.39
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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