Molecule

ID:17684

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂OS
Molecular Mass
263.15474
Exact Mass
261.97754598
Charge
0
InChI
InChI=1S/C8H11BrN2OS/c1-4(9)7(12)11-8-10-5(2)6(3)13-8/h4H,1-3H3,(H,10,11,12)
InChIKey
KIFXPURZIDSQOU-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1sc(c(n1)C)C)Br
Isomeric Smiles
C(=O)(C(C)Br)Nc1nc(c(s1)C)C
Calculated Properties
JChem
Acid pKa
10.71461
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6228278
LogD (pH = 7.4)
2.6226332
Log P
2.6228333
Molar Refractivity
57.4811
Polarizability
21.274637
Polar Surface Area
41.99
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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