Molecule

ID:35122

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂S₂
Molecular Mass
359.26194
Exact Mass
357.9445316
Charge
0
InChI
InChI=1S/C12H11BrN2O2S2/c1-2-17-11(16)9-10(14)15(12(18)19-9)8-6-4-3-5-7(8)13/h3-6H,2,14H2,1H3
InChIKey
YEJZCJHZLICGTP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(=S)n(c1N)c1ccccc1Br
Isomeric Smiles
n1(c(c(sc1=S)C(=O)OCC)N)c1c(Br)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.845433
LogD (pH = 7.4)
3.8454335
Log P
3.8454337
Molar Refractivity
94.8851
Polarizability
32.77899
Polar Surface Area
55.56
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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