Molecule

ID:8212

General Information
Structure
MolImage
Molecular Formula
C₄H₂F₃N
Molecular Mass
121.0605896
Exact Mass
121.01393373
Charge
0
InChI
InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H/b2-1+
InChIKey
LHWSEFCIRYVTLZ-OWOJBTEDSA-N
Canonic Smiles
N#C/C=C/C(F)(F)F
Isomeric Smiles
C(=C\C#N)/C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.18832
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5086249
LogD (pH = 7.4)
1.5086249
Log P
1.5086249
Molar Refractivity
22.8767
Polarizability
7.397362
Polar Surface Area
23.79
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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