Molecule

ID:22497

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₄S
Molecular Mass
317.78844
Exact Mass
317.04885668
Charge
0
InChI
InChI=1S/C13H16ClNO4S/c1-8-6-11(9(14)7-12(8)20(2,18)19)15-5-3-4-10(15)13(16)17/h6-7,10H,3-5H2,1-2H3,(H,16,17)
InChIKey
SRWRBFGKDXWYRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1cc(C)c(cc1Cl)S(=O)(=O)C
Isomeric Smiles
N1(C(CCC1)C(=O)O)c1c(cc(c(c1)C)S(=O)(=O)C)Cl
Calculated Properties
JChem
Acid pKa
3.4501772
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.09528276
LogD (pH = 7.4)
-1.2548741
Log P
2.1348014
Molar Refractivity
77.7071
Polarizability
30.195072
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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