Molecule

ID:98641

General Information
Structure
Molecular Formula
C₈H₃ClF₃NS
Molecular Mass
237.6293296
Exact Mass
236.96268244
Charge
0
InChI
InChI=1S/C8H3ClF3NS/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-3H
InChIKey
DIFWHVKWCOWITG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1Cl)SC(F)(F)F
Isomeric Smiles
Clc1cccc(c1C#N)SC(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.402113
LogD (pH = 7.4)
4.402113
Log P
4.402113
Molar Refractivity
49.5699
Polarizability
18.421604
Polar Surface Area
23.79
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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