Molecule

ID:113893

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₄S
Molecular Mass
317.78844
Exact Mass
317.04885668
Charge
0
InChI
InChI=1S/C13H16ClNO4S/c14-10-4-6-11(7-5-10)20(18,19)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17)
InChIKey
PCSNDUHMIZCBDH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(NC1(C(=O)O)CCCCC1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.127478
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5672595
LogD (pH = 7.4)
-0.5472893
Log P
2.9123983
Molar Refractivity
75.056
Polarizability
30.265377
Polar Surface Area
83.47
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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