Molecule

ID:42574

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂S₂
Molecular Mass
261.162
Exact Mass
259.90775217
Charge
0
InChI
InChI=1S/C7H5BrN2S2/c8-4-1-2-11-6(4)5-3-12-7(9)10-5/h1-3H,(H2,9,10)
InChIKey
KDFFKELZLXZNAN-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1sccc1Br
Isomeric Smiles
c1(nc(sc1)N)c1c(ccs1)Br
Calculated Properties
JChem
Acid pKa
16.54206
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.059131
LogD (pH = 7.4)
3.0662475
Log P
3.066339
Molar Refractivity
54.717
Polarizability
21.735052
Polar Surface Area
38.91
Rotatable Bonds
1
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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