Molecule

ID:43866

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₃S
Molecular Mass
289.77834
Exact Mass
289.05394206
Charge
0
InChI
InChI=1S/C12H16ClNO3S/c13-11-1-3-12(4-2-11)18(16,17)14-7-5-10(9-15)6-8-14/h1-4,10,15H,5-9H2
InChIKey
QHHQGEILPOECEJ-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(CC1)CO)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.467058
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4093337
LogD (pH = 7.4)
1.4093337
Log P
1.4093337
Molar Refractivity
71.3564
Polarizability
28.477991
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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