Molecule

ID:54054

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂NS
Molecular Mass
236.16134
Exact Mass
234.99892572
Charge
0
InChI
InChI=1S/C9H11Cl2NS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
InChIKey
VCKWYLGEZYGACK-UHFFFAOYSA-N
Canonic Smiles
NCCSCc1c(Cl)cccc1Cl
Isomeric Smiles
c1ccc(c(c1Cl)CSCCN)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.009380145
LogD (pH = 7.4)
0.76002383
Log P
2.9956949
Molar Refractivity
61.3161
Polarizability
24.183449
Polar Surface Area
26.02
Rotatable Bonds
4
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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