Molecule

ID:113074

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O₂S₂
Molecular Mass
320.18614
Exact Mass
318.90848045
Charge
0
InChI
InChI=1S/C8H6BrN3O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,(H,11,12)
InChIKey
NASXRLLEFZKBLN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)Nc1scnn1
Isomeric Smiles
S(=O)(=O)(Nc1scnn1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
6.527417
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6546135
LogD (pH = 7.4)
1.0289997
Log P
1.6889598
Molar Refractivity
65.3175
Polarizability
25.22443
Polar Surface Area
71.95
Rotatable Bonds
2
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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