Molecule

ID:108264

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₂S
Molecular Mass
163.23792
Exact Mass
163.06669966
Charge
0
InChI
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKey
GGLZPLKKBSSKCX-RXMQYKEDSA-N
Canonic Smiles
CCSCC[C@H](C(=O)O)N
Isomeric Smiles
CCSCC[C@@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.94
LogD (pH = 5.5)
-1.94
Log P
-1.94
Rotatable Bonds
5
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.61
Polar Surface Area
63.32
Polarizability
17.67
Molar Refractivity
42.38
LOG S
-1.23
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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