Molecule

ID:16434

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₂OS
Molecular Mass
223.09088
Exact Mass
221.94624585
Charge
0
InChI
InChI=1S/C5H6N2OS.BrH/c1-3(8)4-2-9-5(6)7-4;/h2H,1H3,(H2,6,7);1H
InChIKey
GKENCMOAWLEMQU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1csc(n1)N.Br
Isomeric Smiles
c1(nc(sc1)N)C(=O)C.Br
Calculated Properties
JChem
Acid pKa
14.544677
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42929626
LogD (pH = 7.4)
0.43084073
Log P
0.4308605
Molar Refractivity
35.4709
Polarizability
13.067804
Polar Surface Area
55.98
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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