Molecule

ID:9698

General Information
Structure
MolImage
Molecular Formula
C₈H₂F₅N
Molecular Mass
207.100196
Exact Mass
207.01074017
Charge
0
InChI
InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
InChIKey
YDNOJUAQBFXZCR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
C(C#N)c1c(F)c(c(c(c1F)F)F)F
Calculated Properties
JChem
Acid pKa
8.966337
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3823044
LogD (pH = 7.4)
2.370833
Log P
2.3824527
Molar Refractivity
37.4269
Polarizability
13.041357
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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