Molecule

ID:22152

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₃S
Molecular Mass
289.77834
Exact Mass
289.05394206
Charge
0
InChI
InChI=1S/C12H16ClNO3S/c1-18(16,17)10-2-3-12(11(13)8-10)14-6-4-9(15)5-7-14/h2-3,8-9,15H,4-7H2,1H3
InChIKey
HFXOBKQIQRIRIL-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)N1CCC(CC1)O)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
15.177848
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84370196
LogD (pH = 7.4)
0.8437025
Log P
0.8437025
Molar Refractivity
73.0193
Polarizability
28.482481
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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