Molecule

ID:53836

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂O₂S
Molecular Mass
253.11686
Exact Mass
251.95681054
Charge
0
InChI
InChI=1S/C6H8N2O2S.BrH/c1-2-10-5(9)4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H
InChIKey
KQLKNNNNKWTAMQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)N.Br
Isomeric Smiles
Br.c1(C(=O)OCC)csc(n1)N
Calculated Properties
JChem
Acid pKa
16.046955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0332416
LogD (pH = 7.4)
1.0334947
Log P
1.0334979
Molar Refractivity
41.842
Polarizability
15.6411495
Polar Surface Area
65.21
Rotatable Bonds
3
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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