Molecule

ID:67893

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrN₃O₂S
Molecular Mass
352.2064
Exact Mass
350.96770958
Charge
0
InChI
InChI=1S/C13H10BrN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-13(17)15-8-12(14)16-11/h2-8H,1H3
InChIKey
UMZKBENCNNDLRF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)n1ccc2c1ncc(n2)Br
Isomeric Smiles
n1(ccc2nc(cnc12)Br)S(=O)(=O)c1ccc(C)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8070445
LogD (pH = 7.4)
2.8070455
Log P
2.8070455
Molar Refractivity
78.9378
Polarizability
31.460054
Polar Surface Area
64.85
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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