Molecule

ID:83985

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀ClNO₂S
Molecular Mass
171.6457
Exact Mass
171.01207725
Charge
0
InChI
InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H
InChIKey
WHOHXJZQBJXAKL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(CS)N.Cl
Isomeric Smiles
O=C(C(N)CS)OC.Cl
Calculated Properties
JChem
Acid pKa
9.958875
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9473101
LogD (pH = 7.4)
-0.5501284
Log P
-0.3842653
Molar Refractivity
32.9927
Polarizability
13.479212
Polar Surface Area
52.32
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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