Molecule

ID:122095

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O₂S₂
Molecular Mass
347.25124
Exact Mass
345.9445316
Charge
0
InChI
InChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
InChIKey
BKUSPAWVPHUXGK-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)N1C(=NC2C1CS(=O)(=O)C2)S
Isomeric Smiles
S1(=O)(=O)CC2N(C(=NC2C1)S)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
6.4685187
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9406565
LogD (pH = 7.4)
1.2144428
Log P
1.9822565
Molar Refractivity
75.9739
Polarizability
30.10152
Polar Surface Area
49.74
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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