Molecule

ID:39641

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄S
Molecular Mass
289.73528
Exact Mass
289.01755655
Charge
0
InChI
InChI=1S/C11H12ClNO4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7H2,(H,14,15)
InChIKey
FOXDUESWMSWDKY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccccc1Cl
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
2.9556127
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.77644473
LogD (pH = 7.4)
-1.7532189
Log P
1.7264105
Molar Refractivity
66.185
Polarizability
26.643076
Polar Surface Area
74.68
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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