Molecule

ID:14205

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₂S
Molecular Mass
189.2752
Exact Mass
189.08234973
Charge
0
InChI
InChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKey
PLPKWDIJKMEYHO-UHFFFAOYSA-N
Canonic Smiles
CCCCC1NC(CS1)C(=O)O
Isomeric Smiles
C1(NC(SC1)CCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.233342
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8186851
LogD (pH = 7.4)
-0.96137106
Log P
-0.8214136
Molar Refractivity
49.2438
Polarizability
19.857876
Polar Surface Area
49.33
Rotatable Bonds
4
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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