Molecule

ID:28291

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNOS
Molecular Mass
234.11352
Exact Mass
232.95099688
Charge
0
InChI
InChI=1S/C7H8BrNOS/c1-9(2)7(10)5-3-4-6(8)11-5/h3-4H,1-2H3
InChIKey
MTJOLAGVIMFWPP-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccc(s1)Br)C
Isomeric Smiles
c1(sc(cc1)Br)C(=O)N(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.118868
LogD (pH = 7.4)
2.118868
Log P
2.118868
Molar Refractivity
48.6024
Polarizability
18.542183
Polar Surface Area
20.31
Rotatable Bonds
1
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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