Molecule

ID:1850

General Information
Structure
Molecular Formula
C₆H₅F₂NO₂S
Molecular Mass
193.1712064
Exact Mass
193.00090585
Charge
0
InChI
InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey
MKQPOVUFDWKPNO-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)F)S(=O)(=O)N
Isomeric Smiles
NS(=O)(=O)c1cc(F)cc(F)c1
Calculated Properties
JChem
Acid pKa
8.591113
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8643687
LogD (pH = 7.4)
0.8407534
Log P
0.86468047
Molar Refractivity
38.6487
Polarizability
15.2484865
Polar Surface Area
60.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.01
LOG S
-1.95
Solubility (Water)
2.18e+00 g/l
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
References
Bioactivity
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