Molecule

ID:28176

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₄S
Molecular Mass
348.21286
Exact Mass
346.98269093
Charge
0
InChI
InChI=1S/C12H14BrNO4S/c1-2-18-9-4-6(3-7(13)10(9)15)11-14-8(5-19-11)12(16)17/h3-4,8,11,14-15H,2,5H2,1H3,(H,16,17)
InChIKey
RKOSVMICMGPCSO-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(cc(c1O)Br)C1SCC(N1)C(=O)O
Isomeric Smiles
N1C(C(=O)O)CSC1c1cc(c(c(c1)OCC)O)Br
Calculated Properties
JChem
Acid pKa
1.8280149
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.042986535
LogD (pH = 7.4)
-0.82675433
Log P
0.0060344217
Molar Refractivity
76.0869
Polarizability
29.990164
Polar Surface Area
78.79
Rotatable Bonds
4
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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