Molecule

ID:75620

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂S
Molecular Mass
287.13308
Exact Mass
285.94116047
Charge
0
InChI
InChI=1S/C9H7BrN2O2S/c10-8-4-1-2-5-9(8)15(13,14)12-7-3-6-11-12/h1-7H
InChIKey
QATUVNJTMAQYOC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1S(=O)(=O)n1cccn1
Isomeric Smiles
n1cccn1S(=O)(=O)c1ccccc1Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9755517
LogD (pH = 7.4)
1.9755564
Log P
1.9755565
Molar Refractivity
60.3885
Polarizability
23.793274
Polar Surface Area
51.96
Rotatable Bonds
1
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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