Molecule

ID:13815

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrNO₂S
Molecular Mass
210.04906
Exact Mass
208.91461137
Charge
0
InChI
InChI=1S/C4H3NO2S.BrH/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);1H
InChIKey
PTPAIKFTQURKHP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cscn1.Br
Isomeric Smiles
c1(ncsc1)C(=O)O.Br
Calculated Properties
JChem
Acid pKa
3.1847303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6199708
LogD (pH = 7.4)
-2.7733085
Log P
0.67547184
Molar Refractivity
28.1506
Polarizability
10.630528
Polar Surface Area
50.19
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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