Molecule

ID:35726

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNOS
Molecular Mass
248.1401
Exact Mass
246.96664695
Charge
0
InChI
InChI=1S/C8H10BrNOS/c1-6(9)8(11)10-5-7-3-2-4-12-7/h2-4,6H,5H2,1H3,(H,10,11)
InChIKey
WQAIZKVMDOWXJF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)NCc1cccs1
Isomeric Smiles
C(=O)(NCc1sccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
12.78189
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1223454
LogD (pH = 7.4)
2.122344
Log P
2.1223454
Molar Refractivity
53.0957
Polarizability
20.398375
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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