Molecule

ID:94619

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₃N₂S
Molecular Mass
254.6598496
Exact Mass
253.98923154
Charge
0
InChI
InChI=1S/C8H6ClF3N2S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKey
GCEQZLQDKSFFEF-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
N(c1cc(ccc1Cl)C(F)(F)F)C(=S)N
Calculated Properties
JChem
Acid pKa
9.206029
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.249092
LogD (pH = 7.4)
3.242776
Log P
3.2491734
Molar Refractivity
58.3671
Polarizability
20.948072
Polar Surface Area
38.05
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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