Molecule

ID:51332

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂S
Molecular Mass
313.17036
Exact Mass
311.95681054
Charge
0
InChI
InChI=1S/C11H9BrN2O2S/c12-8-1-4-10(5-2-8)17(15,16)11-6-3-9(13)7-14-11/h1-7H,13H2
InChIKey
ZNCIGKTVKRIHDF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)c1ccc(cn1)N
Isomeric Smiles
S(=O)(=O)(c1ncc(N)cc1)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2446923
LogD (pH = 7.4)
2.2446923
Log P
2.2446923
Molar Refractivity
70.07
Polarizability
27.469383
Polar Surface Area
73.05
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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