Molecule

ID:28284

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNOS
Molecular Mass
248.1401
Exact Mass
246.96664695
Charge
0
InChI
InChI=1S/C8H10BrNOS/c1-5(2)10-8(11)6-3-4-7(9)12-6/h3-5H,1-2H3,(H,10,11)
InChIKey
HZWCBYUNRDYUJM-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1ccc(s1)Br)C
Isomeric Smiles
c1(sc(cc1)Br)C(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
13.728274
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.668575
LogD (pH = 7.4)
2.668575
Log P
2.668575
Molar Refractivity
52.8731
Polarizability
20.340511
Polar Surface Area
29.1
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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