Molecule

ID:98286

General Information
Structure
MolImage
Molecular Formula
C₆H₂BrClF₅NO₂S
Molecular Mass
362.499596
Exact Mass
360.85983009
Charge
0
InChI
InChI=1S/C6H2BrClF5NO2S/c7-4-1-3(17(9,10,11,12)13)2-5(6(4)8)14(15)16/h1-2H
InChIKey
YKUBLZTYKRBMEN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1Cl)Br)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(c(c1)[N+](=O)[O-])Cl)Br)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.328066
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1926
LogD (pH = 7.4)
5.1926
Log P
5.1926
Molar Refractivity
58.4889
Polarizability
21.541462
Polar Surface Area
45.82
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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