Molecule

ID:86604

General Information
Structure
Molecular Formula
C₆H₁₃NO₂S₂
Molecular Mass
195.30292
Exact Mass
195.03877066
Charge
0
InChI
InChI=1S/C6H13NO2S2/c1-6(2,3)11(8,9)4-5(7)10/h4H2,1-3H3,(H2,7,10)
InChIKey
MNLXPMODUGFBAA-UHFFFAOYSA-N
Canonic Smiles
NC(=S)CS(=O)(=O)C(C)(C)C
Isomeric Smiles
S(=O)(=O)(CC(=S)N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.550548
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7634079
LogD (pH = 7.4)
-2.3294504
Log P
0.2270335
Molar Refractivity
49.7383
Polarizability
20.534105
Polar Surface Area
60.16
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
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Molecule Details
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References
Bioactivity
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