Molecule

ID:87666

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BBrNO₄S
Molecular Mass
356.00004
Exact Mass
354.96852124
Charge
0
InChI
InChI=1S/C12H11BBrNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15-17H
InChIKey
AJQSIDSDMAZIHA-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)S(=O)(=O)Nc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)NS(=O)(=O)c1cccc(c1)Br)(O)O
Calculated Properties
JChem
Acid pKa
7.6573877
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.9901867
LogD (pH = 7.4)
2.8099504
Log P
2.993
Molar Refractivity
75.0585
Polarizability
31.259457
Polar Surface Area
86.63
Rotatable Bonds
3
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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