Molecule

ID:65349

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Br₂NO₂S
Molecular Mass
397.126
Exact Mass
394.91902373
Charge
0
InChI
InChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3
InChIKey
IOQDNRYTTAIWTH-UHFFFAOYSA-N
Canonic Smiles
BrCC1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
C(C1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.918792
LogD (pH = 7.4)
2.918792
Log P
2.918792
Molar Refractivity
80.3246
Polarizability
31.497248
Polar Surface Area
37.38
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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