Molecule

ID:85182

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀ClNO₂S
Molecular Mass
171.6457
Exact Mass
171.01207725
Charge
0
InChI
InChI=1S/C4H9NO2S.ClH/c1-5-3(2-8)4(6)7;/h3,5,8H,2H2,1H3,(H,6,7);1H
InChIKey
SFZVXTJDDOYGIS-UHFFFAOYSA-N
Canonic Smiles
CNC(C(=O)O)CS.Cl
Isomeric Smiles
O=C(C(NC)CS)O.Cl
Calculated Properties
JChem
Acid pKa
2.0196123
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.5688791
LogD (pH = 7.4)
-2.57184
Log P
-2.5688827
Molar Refractivity
32.9982
Polarizability
13.238002
Polar Surface Area
49.33
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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