Molecule

ID:92180

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₂S
Molecular Mass
246.08116
Exact Mass
244.91461137
Charge
0
InChI
InChI=1S/C7H4BrNO2S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h1-2H2
InChIKey
CNYIRGSQBVJHBW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1sc(c2c1OCCO2)Br
Isomeric Smiles
s1c(c2c(c1Br)OCCO2)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1901045
LogD (pH = 7.4)
2.1901045
Log P
2.1901045
Molar Refractivity
46.4096
Polarizability
18.30454
Polar Surface Area
42.25
Rotatable Bonds
0
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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