Molecule

ID:55693

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Cl₃N₂S
Molecular Mass
297.63174
Exact Mass
295.9708524
Charge
0
InChI
InChI=1S/C10H9ClN2S.2ClH/c11-8-3-1-7(2-4-8)9-6-14-10(5-12)13-9;;/h1-4,6H,5,12H2;2*1H
InChIKey
PGKOWHYFLIWRJN-UHFFFAOYSA-N
Canonic Smiles
NCc1scc(n1)c1ccc(cc1)Cl.Cl.Cl
Isomeric Smiles
n1c(csc1CN)c1ccc(cc1)Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.14026606
LogD (pH = 7.4)
1.8339534
Log P
2.4680939
Molar Refractivity
58.6358
Polarizability
24.27813
Polar Surface Area
38.91
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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