Molecule

ID:22039

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃S
Molecular Mass
255.33328
Exact Mass
255.09291441
Charge
0
InChI
InChI=1S/C12H17NO3S/c1-17(15,16)12-5-3-2-4-11(12)13-8-6-10(14)7-9-13/h2-5,10,14H,6-9H2,1H3
InChIKey
CPOTZOROIHZGFU-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccccc1S(=O)(=O)C
Isomeric Smiles
c1ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177847
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2396558
LogD (pH = 7.4)
0.23965777
Log P
0.2396578
Molar Refractivity
68.2145
Polarizability
26.563807
Polar Surface Area
57.61
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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