Molecule

ID:64419

General Information
Structure
MolImage
Molecular Formula
C₄H₂BrNO₂S
Molecular Mass
208.03318
Exact Mass
206.89896131
Charge
0
InChI
InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
InChIKey
AZYQIQWMHMYDPO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncsc1Br
Isomeric Smiles
c1(c(scn1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0760853
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7829642
LogD (pH = 7.4)
-1.8546754
Log P
1.6102204
Molar Refractivity
34.9333
Polarizability
13.823654
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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