Molecule

ID:79896

General Information
Structure
Molecular Formula
C₈H₁₈ClNO₂S
Molecular Mass
227.75202
Exact Mass
227.0746775
Charge
0
InChI
InChI=1S/C8H17NO2S.ClH/c1-7(2)6-8(9)4-5-12(3,10)11;/h4-5,7-8H,6,9H2,1-3H3;1H/t8-;/m1./s1
InChIKey
PVEBAYMGCSDWGH-DDWIOCJRSA-N
Canonic Smiles
CC(C[C@@H](/C=C/S(=O)(=O)C)N)C.Cl
Isomeric Smiles
N[C@H](/C=C/S(=O)(=O)C)CC(C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.815171
LogD (pH = 7.4)
-1.5341907
Log P
0.10104335
Molar Refractivity
51.2677
Polarizability
20.925217
Polar Surface Area
60.16
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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