Molecule

ID:51331

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂OS
Molecular Mass
297.17096
Exact Mass
295.96189592
Charge
0
InChI
InChI=1S/C11H9BrN2OS/c12-8-1-4-10(5-2-8)16(15)11-6-3-9(13)7-14-11/h1-7H,13H2
InChIKey
KZEOGMSMUZNQKF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)c1ccc(cn1)N
Isomeric Smiles
S(=O)(c1ncc(N)cc1)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1044075
LogD (pH = 7.4)
2.1044643
Log P
2.104465
Molar Refractivity
70.5936
Polarizability
26.701824
Polar Surface Area
55.98
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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