Molecule

ID:89957

General Information
Structure
Molecular Formula
C₇H₈BrNO₂S
Molecular Mass
250.11292
Exact Mass
248.9459115
Charge
0
InChI
InChI=1S/C7H8BrNO2S/c1-9-12(10,11)7-4-2-6(8)3-5-7/h2-5,9H,1H3
InChIKey
ZAHMEHGOFNLRQN-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NC
Calculated Properties
JChem
Acid pKa
9.633386
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.571677
LogD (pH = 7.4)
1.5694644
Log P
1.5717052
Molar Refractivity
50.7354
Polarizability
20.382027
Polar Surface Area
46.17
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
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Molecule Details
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References
Bioactivity
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