Molecule

ID:70236

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂ClNO₂S
Molecular Mass
185.67228
Exact Mass
185.02772731
Charge
0
InChI
InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKey
JFKJWWJOCJHMGV-WCCKRBBISA-N
Canonic Smiles
CCOC(=O)[C@H](CS)N.Cl
Isomeric Smiles
C(=O)([C@@H](N)CS)OCC.Cl
Calculated Properties
JChem
Acid pKa
9.958873
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5901924
LogD (pH = 7.4)
-0.19321659
Log P
-0.027457334
Molar Refractivity
37.7413
Polarizability
15.309788
Polar Surface Area
52.32
Rotatable Bonds
4
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
References
Bioactivity
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