Molecule

ID:68874

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3
InChIKey
QKZGUSXVOYLZTM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncsc1Br
Isomeric Smiles
s1cnc(c1Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1129224
LogD (pH = 7.4)
2.1129224
Log P
2.1129224
Molar Refractivity
44.451
Polarizability
17.572115
Polar Surface Area
39.19
Rotatable Bonds
3
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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