Molecule

ID:81013

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrClN₂OS
Molecular Mass
331.61602
Exact Mass
329.92292357
Charge
0
InChI
InChI=1S/C11H8BrClN2OS/c12-5-10(16)15-11-14-9(6-17-11)7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H,14,15,16)
InChIKey
QEAJQJGPXFVEJA-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1scc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(NC(=O)CBr)scc1c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.639956
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9139552
LogD (pH = 7.4)
3.913721
Log P
3.9139583
Molar Refractivity
72.9084
Polarizability
28.577763
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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