Molecule

ID:9512

General Information
Structure
Molecular Formula
C₅H₂F₆N₂
Molecular Mass
204.0731992
Exact Mass
204.01221739
Charge
0
InChI
InChI=1S/C5H2F6N2/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H,(H,12,13)
InChIKey
NGDDUAYSWPUSLX-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1)C(F)(F)F)(F)F
Isomeric Smiles
c1c(n[nH]c1C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.86627
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3387954
LogD (pH = 7.4)
2.3247461
Log P
2.3389783
Molar Refractivity
31.1983
Polarizability
10.580374
Polar Surface Area
28.68
Rotatable Bonds
2
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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