Molecule

ID:12456

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈ClNO₂S
Molecular Mass
227.75202
Exact Mass
227.0746775
Charge
0
InChI
InChI=1S/C8H17NO2S.ClH/c1-7(2)5-9-8-3-4-12(10,11)6-8;/h7-9H,3-6H2,1-2H3;1H
InChIKey
ZDLVGFBKARGQEG-UHFFFAOYSA-N
Canonic Smiles
CC(CNC1CCS(=O)(=O)C1)C.Cl
Isomeric Smiles
C1C(CS(=O)(=O)C1)NCC(C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.2396836
LogD (pH = 7.4)
-1.8253926
Log P
-0.16849168
Molar Refractivity
48.9886
Polarizability
20.447124
Polar Surface Area
46.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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