Molecule

ID:22181

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₄S
Molecular Mass
331.81502
Exact Mass
331.06450674
Charge
0
InChI
InChI=1S/C14H18ClNO4S/c1-9-6-12(11(15)7-13(9)21(2,19)20)16-5-3-4-10(8-16)14(17)18/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)
InChIKey
VJWGYIYNSBTQKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1cc(C)c(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1(c(cc(c(c1)N1CC(CCC1)C(=O)O)Cl)S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
3.6109502
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.38313183
LogD (pH = 7.4)
-1.0711615
Log P
2.2680824
Molar Refractivity
82.5641
Polarizability
32.02005
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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