Molecule

ID:64117

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrNOS
Molecular Mass
194.04966
Exact Mass
192.91969675
Charge
0
InChI
InChI=1S/C4H4BrNOS/c5-4-6-1-3(2-7)8-4/h1,7H,2H2
InChIKey
DWNJWSPPORNJGV-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(s1)Br
Isomeric Smiles
c1(ncc(s1)CO)Br
Calculated Properties
JChem
Acid pKa
13.598612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0611926
LogD (pH = 7.4)
1.061195
Log P
1.0611954
Molar Refractivity
35.4912
Polarizability
13.787095
Polar Surface Area
33.12
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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