Molecule

ID:65032

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClNO₂S
Molecular Mass
321.82174
Exact Mass
321.05902744
Charge
0
InChI
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-11-7-9-21-14(11)10-18/h2-5,7,9,15H,6,8,10H2,1H3
InChIKey
ZEIGZKQSYIWMTR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)scc2
Isomeric Smiles
N1(CCc2c(C1)scc2)C(C(=O)OC)c1ccccc1Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7609375
LogD (pH = 7.4)
4.0270553
Log P
4.031764
Molar Refractivity
84.8166
Polarizability
32.981842
Polar Surface Area
29.54
Rotatable Bonds
4
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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