Molecule

ID:90776

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂S₂
Molecular Mass
273.1727
Exact Mass
271.90775217
Charge
0
InChI
InChI=1S/C8H5BrN2S2/c9-7-2-1-6(13-7)5-3-4-10-8(12)11-5/h1-4H,(H,10,11,12)
InChIKey
OLOMUHWHSOGWAW-UHFFFAOYSA-N
Canonic Smiles
Sc1nccc(n1)c1ccc(s1)Br
Isomeric Smiles
s1c(ccc1Br)c1ccnc(n1)S
Calculated Properties
JChem
Acid pKa
8.81097
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5664947
LogD (pH = 7.4)
3.550793
Log P
3.566701
Molar Refractivity
59.1149
Polarizability
24.041992
Polar Surface Area
25.78
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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