Molecule

ID:42376

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂OS
Molecular Mass
218.70374
Exact Mass
218.02806166
Charge
0
InChI
InChI=1S/C8H11ClN2OS/c9-8-10-5-7(13-8)6-11-1-3-12-4-2-11/h5H,1-4,6H2
InChIKey
AALSSYAAIJCBOZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(s1)CN1CCOCC1
Isomeric Smiles
c1(ncc(s1)CN1CCOCC1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.294328
LogD (pH = 7.4)
1.3998628
Log P
1.4013886
Molar Refractivity
53.6936
Polarizability
20.862787
Polar Surface Area
25.36
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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