Molecule

ID:117983

General Information
Structure
MolImage
Molecular Formula
C₄H₂BrNO₂S
Molecular Mass
208.03318
Exact Mass
206.89896131
Charge
0
InChI
InChI=1S/C4H2BrNO2S/c5-3-1-2-9-4(3)6(7)8/h1-2H
InChIKey
UYIHKIRPUMUUJX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1sccc1Br
Isomeric Smiles
c1([N+](=O)[O-])c(ccs1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6284206
LogD (pH = 7.4)
2.6284206
Log P
2.6284206
Molar Refractivity
36.267
Polarizability
14.142705
Polar Surface Area
43.14
Rotatable Bonds
1
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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