Molecule

ID:99201

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇F₃N₂S
Molecular Mass
280.2682896
Exact Mass
280.02820389
Charge
0
InChI
InChI=1S/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChIKey
HZBJUXYKUJPFFA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(S)nc(cc1C(F)(F)F)c1ccccc1
Isomeric Smiles
n1c(c(c(cc1c1ccccc1)C(F)(F)F)C#N)S
Calculated Properties
JChem
Acid pKa
6.8253756
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1909666
LogD (pH = 7.4)
3.590279
Log P
4.2102585
Molar Refractivity
68.6839
Polarizability
26.240921
Polar Surface Area
36.68
Rotatable Bonds
2
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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