Molecule

ID:113055

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂S₂
Molecular Mass
319.19808
Exact Mass
317.91323147
Charge
0
InChI
InChI=1S/C9H7BrN2O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,(H,11,12)
InChIKey
JNVLDSBNISCATL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)Nc1nccs1
Isomeric Smiles
S(=O)(=O)(Nc1nccs1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
6.740929
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5512874
LogD (pH = 7.4)
2.00943
Log P
2.5727065
Molar Refractivity
65.1947
Polarizability
25.986567
Polar Surface Area
59.06
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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