Molecule

ID:81017

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂OS
Molecular Mass
297.17096
Exact Mass
295.96189592
Charge
0
InChI
InChI=1S/C11H9BrN2OS/c12-6-10(15)14-11-13-9(7-16-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
InChIKey
LHHABMIHGGMUOZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1scc(n1)c1ccccc1
Isomeric Smiles
n1c(NC(=O)CBr)scc1c1ccccc1
Calculated Properties
JChem
Acid pKa
10.639955
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3099105
LogD (pH = 7.4)
3.3096764
Log P
3.3099136
Molar Refractivity
68.1036
Polarizability
26.624628
Polar Surface Area
41.99
Rotatable Bonds
3
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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