Molecule

ID:23892

General Information
Structure
MolImage
Molecular Formula
C₆H₅Br₂NO₂S
Molecular Mass
314.9824
Exact Mass
312.84077341
Charge
0
InChI
InChI=1S/C6H5Br2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey
INERZUPHFUUUPD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)S(=O)(=O)N)Br
Isomeric Smiles
c1(c(ccc(c1)Br)Br)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.540782
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1164317
LogD (pH = 7.4)
2.0900269
Log P
2.116782
Molar Refractivity
53.4615
Polarizability
21.715605
Polar Surface Area
60.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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