Molecule

ID:99993

General Information
Structure
Molecular Formula
C₆H₆FN₃O₄S
Molecular Mass
235.1929432
Exact Mass
235.00630491
Charge
0
InChI
InChI=1S/C6H3FN2O4S.H3N/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6;/h1-2H,(H,10,11,12);1H3
InChIKey
JXLHNMVSKXFWAO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c2c1non2)S(=O)(=O)[O-].[NH4+]
Isomeric Smiles
o1nc2c(n1)c(ccc2S(=O)(=O)[O-])F.[NH4+]
Calculated Properties
JChem
Acid pKa
-2.8862028
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-1.7295213
LogD (pH = 7.4)
-1.7295216
Log P
-1.6240042
Molar Refractivity
41.852
Polarizability
17.436258
Polar Surface Area
96.12
Rotatable Bonds
1
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
References
Bioactivity
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