Molecule

ID:64115

General Information
Structure
MolImage
Molecular Formula
C₄H₂BrNO₂S
Molecular Mass
208.03318
Exact Mass
206.89896131
Charge
0
InChI
InChI=1S/C4H2BrNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
InChIKey
BESGTWHUMYHYEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(s1)Br
Isomeric Smiles
s1c(cnc1Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1775413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.81231505
LogD (pH = 7.4)
-1.9631968
Log P
1.4861281
Molar Refractivity
35.9315
Polarizability
13.870072
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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