Molecule

ID:73452

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrN₂O₂S
Molecular Mass
351.21834
Exact Mass
349.9724606
Charge
0
InChI
InChI=1S/C14H11BrN2O2S/c1-10-5-7-11(8-6-10)20(18,19)13-12-4-2-3-9-17(12)14(15)16-13/h2-9H,1H3
InChIKey
XJTPQPBSBYSBLF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)c1nc(n2c1cccc2)Br
Isomeric Smiles
n1c(n2c(c1S(=O)(=O)c1ccc(cc1)C)cccc2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5381851
LogD (pH = 7.4)
3.5381863
Log P
3.5381863
Molar Refractivity
82.8484
Polarizability
32.6508
Polar Surface Area
51.44
Rotatable Bonds
2
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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