Molecule

ID:22153

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₄S
Molecular Mass
317.78844
Exact Mass
317.04885668
Charge
0
InChI
InChI=1S/C13H16ClNO4S/c1-20(18,19)10-4-5-12(11(14)7-10)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKey
HIVMFHRRCYJFBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1c(cc(c(c1)N1CC(CCC1)C(=O)O)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.474184
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.261941
LogD (pH = 7.4)
-1.6283109
Log P
1.754661
Molar Refractivity
77.5229
Polarizability
30.269764
Polar Surface Area
74.68
Rotatable Bonds
3
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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