Molecule

ID:44368

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃S
Molecular Mass
215.26942
Exact Mass
215.06161428
Charge
0
InChI
InChI=1S/C9H13NO3S/c1-10(7-8-11)14(12,13)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKey
ZXWCWODYFUWWJU-UHFFFAOYSA-N
Canonic Smiles
OCCN(S(=O)(=O)c1ccccc1)C
Isomeric Smiles
S(=O)(=O)(N(CCO)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.542988
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3365267
LogD (pH = 7.4)
0.3365267
Log P
0.3365267
Molar Refractivity
54.3016
Polarizability
21.775055
Polar Surface Area
57.61
Rotatable Bonds
3
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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