Molecule

ID:112546

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₂S
Molecular Mass
229.33906
Exact Mass
229.11364985
Charge
0
InChI
InChI=1S/C11H19NO2S/c1-3-5-6-7-8-11(4-2,10(13)14)15-9-12/h3-8H2,1-2H3,(H,13,14)
InChIKey
LUBPQPPLHTZAAI-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(C(=O)O)(SC#N)CC
Isomeric Smiles
CCCCCCC(CC)(SC#N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8771331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.379899
LogD (pH = 7.4)
0.7282581
Log P
3.8842611
Molar Refractivity
62.8896
Polarizability
24.462784
Polar Surface Area
61.09
Rotatable Bonds
8
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
References
Bioactivity
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