Molecule

ID:117211

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃S
Molecular Mass
229.296
Exact Mass
229.07726435
Charge
0
InChI
InChI=1S/C10H15NO3S/c1-2-14-9-3-5-10(6-4-9)15(12,13)8-7-11/h3-6H,2,7-8,11H2,1H3
InChIKey
YLLRNVTXGQNTDC-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)c1ccc(cc1)OCC
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)OCC)CCN
Calculated Properties
JChem
Acid pKa
19.313686
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.118642
LogD (pH = 7.4)
-0.43431637
Log P
0.36789647
Molar Refractivity
58.7266
Polarizability
24.04284
Polar Surface Area
69.39
Rotatable Bonds
5
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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