Molecule

ID:98276

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrF₅NO₃S
Molecular Mass
344.053936
Exact Mass
342.89371706
Charge
0
InChI
InChI=1S/C6H3BrF5NO3S/c7-4-1-3(17(8,9,10,11)12)2-5(6(4)14)13(15)16/h1-2,14H
InChIKey
DBQXYFIOJPTQCK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1O)Br)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(c(c1)[N+](=O)[O-])O)Br)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6911738
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6421895
LogD (pH = 7.4)
1.8384057
Log P
4.3902
Molar Refractivity
55.665
Polarizability
20.228222
Polar Surface Area
66.05
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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