Molecule

ID:45102

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrNS
Molecular Mass
238.10376
Exact Mass
236.92478213
Charge
0
InChI
InChI=1S/C9H4BrNS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-4H
InChIKey
FTEMXAFPAPECGA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2c(s1)cc(cc2)Br
Isomeric Smiles
s1c2c(cc1C#N)ccc(c2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6065588
LogD (pH = 7.4)
3.6065588
Log P
3.6065588
Molar Refractivity
52.5266
Polarizability
21.07836
Polar Surface Area
23.79
Rotatable Bonds
0
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
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References
Bioactivity
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