Molecule

ID:9502

General Information
Structure
Molecular Formula
C₉H₃F₆N
Molecular Mass
239.1172392
Exact Mass
239.01696842
Charge
0
InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-3H
InChIKey
RQKXUWGXSNMDDS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(C#N)c(cc(cc1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.585039
LogD (pH = 7.4)
3.585039
Log P
3.585039
Molar Refractivity
43.727
Polarizability
15.043185
Polar Surface Area
23.79
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
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Molecule Details
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References
Bioactivity
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