Molecule

ID:44707

General Information
Structure
Molecular Formula
C₉H₈Br₂N₂S
Molecular Mass
336.04622
Exact Mass
333.87749327
Charge
0
InChI
InChI=1S/C9H7BrN2S.BrH/c10-8-7(12-9(11)13-8)6-4-2-1-3-5-6;/h1-5H,(H2,11,12);1H
InChIKey
FMKHSRXOMBJZEA-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)c1ccccc1)Br.Br
Isomeric Smiles
s1c(c(nc1N)c1ccccc1)Br.Br
Calculated Properties
JChem
Acid pKa
16.17889
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4539206
LogD (pH = 7.4)
3.4551709
Log P
3.4551868
Molar Refractivity
56.987
Polarizability
22.967474
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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