Molecule

ID:89960

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂S
Molecular Mass
278.16608
Exact Mass
276.97721163
Charge
0
InChI
InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
InChIKey
WQHMEBIEXOFZHD-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(cc1)Br)C
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
9.614523
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3450587
LogD (pH = 7.4)
2.3427484
Log P
2.3450882
Molar Refractivity
59.9028
Polarizability
23.996195
Polar Surface Area
46.17
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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