Molecule

ID:65736

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
InChIKey
RZYLOBBUEWSONL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(cc1N)Br
Isomeric Smiles
O=C(c1c(N)cc(s1)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6454268
LogD (pH = 7.4)
2.6454268
Log P
2.6454268
Molar Refractivity
46.4563
Polarizability
17.697626
Polar Surface Area
52.32
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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