Molecule

ID:99209

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂S
Molecular Mass
258.2627696
Exact Mass
258.04385396
Charge
0
InChI
InChI=1S/C11H9F3N2S/c12-11(13,14)9-6-3-1-2-4-8(6)16-10(17)7(9)5-15/h1-4H2,(H,16,17)
InChIKey
VRDUDTDTFZCTHJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(S)nc2c(c1C(F)(F)F)CCCC2
Isomeric Smiles
n1c(c(c(c2c1CCCC2)C(F)(F)F)C#N)S
Calculated Properties
JChem
Acid pKa
6.671021
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4761019
LogD (pH = 7.4)
2.7795188
Log P
3.5033529
Molar Refractivity
60.9781
Polarizability
21.974525
Polar Surface Area
36.68
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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