Molecule

ID:39729

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₃N₂S
Molecular Mass
252.6439696
Exact Mass
251.97358148
Charge
0
InChI
InChI=1S/C8H4ClF3N2S/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13/h3-4H,2H2
InChIKey
KWHJLVBRXJHTRQ-UHFFFAOYSA-N
Canonic Smiles
N#CCSc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)SCC#N)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6847336
LogD (pH = 7.4)
2.6847394
Log P
2.6847396
Molar Refractivity
52.9635
Polarizability
19.297146
Polar Surface Area
36.68
Rotatable Bonds
3
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
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References
Bioactivity
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