Molecule

ID:100218

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃NO₂S
Molecular Mass
259.6333096
Exact Mass
258.96816175
Charge
0
InChI
InChI=1S/C7H5ClF3NO2S/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11/h1-3H,12H2
InChIKey
LFJIQKFDVYCHCK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)S(=O)(=O)C(F)(F)F
Isomeric Smiles
Nc1c(ccc(c1)S(=O)(=O)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
18.936514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6970792
LogD (pH = 7.4)
2.6970837
Log P
2.6970837
Molar Refractivity
49.3968
Polarizability
19.046139
Polar Surface Area
60.16
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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