Molecule

ID:87389

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNOS
Molecular Mass
230.08176
Exact Mass
228.91969675
Charge
0
InChI
InChI=1S/C7H4BrNOS/c8-3-6(10)7-2-1-5(4-9)11-7/h1-2H,3H2
InChIKey
LUKVPYYHLIYJSW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(s1)C#N
Isomeric Smiles
s1c(ccc1C#N)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.168614
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1551495
LogD (pH = 7.4)
2.1551492
Log P
2.1551495
Molar Refractivity
46.5931
Polarizability
17.517294
Polar Surface Area
40.86
Rotatable Bonds
2
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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