Molecule

ID:26859

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrClN₂OS
Molecular Mass
331.61602
Exact Mass
329.92292357
Charge
0
InChI
InChI=1S/C11H8BrClN2OS/c12-8-3-1-7(2-4-8)9-6-17-11(14-9)15-10(16)5-13/h1-4,6H,5H2,(H,14,15,16)
InChIKey
YGEOBADTQIURFW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1scc(n1)c1ccc(cc1)Br
Isomeric Smiles
c1(nc(cs1)c1ccc(cc1)Br)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.5918045
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8931677
LogD (pH = 7.4)
3.892906
Log P
3.893171
Molar Refractivity
72.7429
Polarizability
28.622606
Polar Surface Area
41.99
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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