Molecule

ID:26860

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇Cl₃N₂OS
Molecular Mass
321.61008
Exact Mass
319.93446689
Charge
0
InChI
InChI=1S/C11H7Cl3N2OS/c12-4-10(17)16-11-15-9(5-18-11)7-2-1-6(13)3-8(7)14/h1-3,5H,4H2,(H,15,16,17)
InChIKey
QHNSPZAJVUZNHC-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1scc(n1)c1ccc(cc1Cl)Cl
Isomeric Smiles
n1c(NC(=O)CCl)scc1c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.59017
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3325043
LogD (pH = 7.4)
4.3322415
Log P
4.3325076
Molar Refractivity
74.7297
Polarizability
29.620975
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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