Molecule

ID:84122

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClIN₂S
Molecular Mass
366.64885
Exact Mass
365.94544507
Charge
0
InChI
InChI=1S/C11H11ClN2S.HI/c1-8-7-15-11(14(8)2)13-10-5-3-4-9(12)6-10;/h3-7H,1-2H3;1H
InChIKey
YDUMECCYOKKSMD-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Nc1scc([n+]1C)C.[I-]
Isomeric Smiles
[n+]1(c(scc1C)Nc1cc(ccc1)Cl)C.[I-]
Calculated Properties
JChem
Acid pKa
8.70956
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0067133
LogD (pH = 7.4)
-1.0267184
Log P
-1.0064518
Molar Refractivity
74.7073
Polarizability
24.475883
Polar Surface Area
15.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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