Molecule

ID:116451

General Information
Structure
Molecular Formula
C₇H₁₁NO₃S
Molecular Mass
189.23214
Exact Mass
189.04596422
Charge
0
InChI
InChI=1S/C7H11NO3S/c1-12(9,10)11-7-6-8-4-2-3-5-8/h2-5H,6-7H2,1H3
InChIKey
ATUCHYLEHNGRSR-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)OCCn1cccc1
Isomeric Smiles
S(=O)(=O)(OCCn1cccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5228682
LogD (pH = 7.4)
0.5228682
Log P
0.5228682
Molar Refractivity
44.7583
Polarizability
18.483118
Polar Surface Area
48.3
Rotatable Bonds
4
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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