Molecule

ID:133881

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀N₂O₃S
Molecular Mass
248.3424
Exact Mass
248.11946351
Charge
0
InChI
InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKey
YSGSDAIMSCVPHG-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)C(C(C)C)N
Isomeric Smiles
CC(C)C(C(=O)NC(CCSC)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.9261847
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8467214
LogD (pH = 7.4)
-1.867317
Log P
-1.8411261
Molar Refractivity
63.879
Polarizability
25.498196
Polar Surface Area
92.42
Rotatable Bonds
7
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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