Molecule

ID:122646

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₂S
Molecular Mass
298.15572
Exact Mass
296.9459115
Charge
0
InChI
InChI=1S/C11H8BrNO2S/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
IDCRSZLCNDGRCW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1cccc(c1)Br
Isomeric Smiles
n1c(scc1CC(=O)O)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
3.7476525
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6690093
LogD (pH = 7.4)
0.1517639
Log P
3.3179076
Molar Refractivity
74.9264
Polarizability
25.448301
Polar Surface Area
50.19
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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