Molecule

ID:64483

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)8-6(7)11-3/h1-2H3
InChIKey
YMKSUNUZQDIVIE-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(nc1C(=O)OC)Br
Isomeric Smiles
s1c(c(nc1Br)C(=O)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5312936
LogD (pH = 7.4)
2.5312939
Log P
2.5312939
Molar Refractivity
45.6008
Polarizability
17.548243
Polar Surface Area
39.19
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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