Molecule

ID:70715

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₂OS
Molecular Mass
219.05912
Exact Mass
217.91494573
Charge
0
InChI
InChI=1S/C5H3BrN2OS/c6-5-8-2-1-7-4(9)3(2)10-5/h1H2,(H,7,9)
InChIKey
LMKPCUIQKOPGQL-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2c(s1)C(=O)NC2
Isomeric Smiles
s1c(nc2c1C(=O)NC2)Br
Calculated Properties
JChem
Acid pKa
10.083138
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7355506
LogD (pH = 7.4)
0.7347633
Log P
0.73556066
Molar Refractivity
40.6828
Polarizability
15.382718
Polar Surface Area
41.99
Rotatable Bonds
0
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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