Molecule

ID:28195

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₄S
Molecular Mass
348.21286
Exact Mass
346.98269093
Charge
0
InChI
InChI=1S/C12H14BrNO4S/c1-17-9-3-6(7(13)4-10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)
InChIKey
YOSZSKVNPCYDIV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C2NC(CS2)C(=O)O)c(cc1OC)Br
Isomeric Smiles
c1(C2NC(C(=O)O)CS2)c(cc(c(c1)OC)OC)Br
Calculated Properties
JChem
Acid pKa
1.8044202
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.30084687
LogD (pH = 7.4)
-1.1964769
Log P
-0.089356676
Molar Refractivity
75.8206
Polarizability
30.04939
Polar Surface Area
67.79
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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