Molecule

ID:118507

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄S
Molecular Mass
233.2847
Exact Mass
233.07217897
Charge
0
InChI
InChI=1S/C9H15NO4S/c11-9(12)7-2-1-5-10(6-7)15(13,14)8-3-4-8/h7-8H,1-6H2,(H,11,12)
InChIKey
VQMFTCLAUIDDFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)C1CC1
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CCC1)C1CC1
Calculated Properties
JChem
Acid pKa
3.8716457
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7219722
LogD (pH = 7.4)
-3.3169456
Log P
-0.08893631
Molar Refractivity
53.547
Polarizability
21.819874
Polar Surface Area
74.68
Rotatable Bonds
2
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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