Molecule

ID:29765

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₂S
Molecular Mass
250.11292
Exact Mass
248.9459115
Charge
0
InChI
InChI=1S/C7H8BrNO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H2,9,10,11)
InChIKey
KRUSKWRPOCHSGC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C)S(=O)(=O)N
Isomeric Smiles
c1(cc(c(cc1)Br)C)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.721482
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8614275
LogD (pH = 7.4)
1.8596201
Log P
1.8614506
Molar Refractivity
50.8799
Polarizability
20.314823
Polar Surface Area
60.16
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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