Molecule

ID:55047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂ClNS
Molecular Mass
247.82778
Exact Mass
247.11614839
Charge
0
InChI
InChI=1S/C12H21NS.ClH/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12;/h9-11H,1-8,13H2;1H
InChIKey
VRPQLBJMVCJBCA-UHFFFAOYSA-N
Canonic Smiles
NCCSC12CC3CC(C2)CC(C1)C3.Cl
Isomeric Smiles
C12(CC3CC(C1)CC(C2)C3)SCCN.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.057926
LogD (pH = 7.4)
-0.2864725
Log P
1.9469827
Molar Refractivity
62.8091
Polarizability
25.250776
Polar Surface Area
26.02
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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