Molecule

ID:53896

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNS
Molecular Mass
230.12482
Exact Mass
228.95608226
Charge
0
InChI
InChI=1S/C8H8BrNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
YAXPTWNWOBQNPG-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Cc1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)CC(=S)N)Br
Calculated Properties
JChem
Acid pKa
12.561135
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.4626312
LogD (pH = 7.4)
2.4626338
Log P
2.4626737
Molar Refractivity
54.8015
Polarizability
21.278027
Polar Surface Area
26.02
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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