Molecule

ID:66395

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrNO₂S
Molecular Mass
350.23028
Exact Mass
348.97721163
Charge
0
InChI
InChI=1S/C15H12BrNO2S/c1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12/h3-10,15H,1H3
InChIKey
AMMDZRMHSZRYRW-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Br
Isomeric Smiles
C(c1ccc(cc1)Br)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
12.843757
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.243819
LogD (pH = 7.4)
2.2438176
Log P
2.243819
Molar Refractivity
91.4628
Polarizability
32.57063
Polar Surface Area
38.5
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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