Molecule

ID:37761

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₄S
Molecular Mass
317.78844
Exact Mass
317.04885668
Charge
0
InChI
InChI=1S/C13H16ClNO4S/c14-11-1-3-12(4-2-11)20(18,19)15-7-5-10(6-8-15)9-13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKey
UZDQUOZVACHLMK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
C1N(CCC(C1)CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.49817
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.10104857
LogD (pH = 7.4)
-1.4835457
Log P
1.8923855
Molar Refractivity
75.7711
Polarizability
30.265343
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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