Molecule

ID:85498

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂S
Molecular Mass
234.07046
Exact Mass
232.91461137
Charge
0
InChI
InChI=1S/C6H4BrNO2S/c7-5-3-6(11-4-5)1-2-8(9)10/h1-4H
InChIKey
HFKHRPZOEUWBPV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)/C=C/c1cc(cs1)Br
Isomeric Smiles
[N+](=O)(/C=C/c1cc(cs1)Br)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.808982
LogD (pH = 7.4)
2.808982
Log P
2.808982
Molar Refractivity
46.561
Polarizability
17.494015
Polar Surface Area
45.82
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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