Molecule

ID:7201

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₃N₂S
Molecular Mass
252.6439696
Exact Mass
251.97358148
Charge
0
InChI
InChI=1S/C8H4ClF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
InChIKey
HPLKCIAVCNSXLZ-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(Cl)c2c(c1)[nH]c(n2)S)(F)F
Isomeric Smiles
c1c(cc2c(c1Cl)nc([nH]2)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.7657547
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.4919097
LogD (pH = 7.4)
2.858754
Log P
3.5188544
Molar Refractivity
53.2301
Polarizability
20.776346
Polar Surface Area
28.68
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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