Molecule

ID:28283

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNOS
Molecular Mass
248.1401
Exact Mass
246.96664695
Charge
0
InChI
InChI=1S/C8H10BrNOS/c1-2-5-10-8(11)6-3-4-7(9)12-6/h3-4H,2,5H2,1H3,(H,10,11)
InChIKey
YRLNOXHJFHHLRC-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1ccc(s1)Br
Isomeric Smiles
c1(sc(cc1)Br)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
13.607448
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7745225
LogD (pH = 7.4)
2.7745223
Log P
2.7745225
Molar Refractivity
52.9783
Polarizability
20.340511
Polar Surface Area
29.1
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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