Molecule

ID:78245

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₂S
Molecular Mass
298.15572
Exact Mass
296.9459115
Charge
0
InChI
InChI=1S/C11H8BrNO2S/c12-8-4-2-1-3-7(8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey
BRVJCKIEHLUATA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1Cc1scc(n1)C(=O)O
Isomeric Smiles
s1cc(nc1Cc1c(cccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1902425
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1062465
LogD (pH = 7.4)
-0.0471361
Log P
3.401629
Molar Refractivity
64.936
Polarizability
24.752638
Polar Surface Area
50.19
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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