Molecule

ID:89961

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂S
Molecular Mass
279.15414
Exact Mass
277.9724606
Charge
0
InChI
InChI=1S/C8H11BrN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,5-6,10H2
InChIKey
VSTXANIIZJECGG-UHFFFAOYSA-N
Canonic Smiles
NCCNS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NCCN
Calculated Properties
JChem
Acid pKa
9.746586
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.157792
LogD (pH = 7.4)
-0.9315425
Log P
0.3362062
Molar Refractivity
58.6852
Polarizability
23.710571
Polar Surface Area
72.19
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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