Molecule

ID:53524

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClNOS₂
Molecular Mass
341.9191
Exact Mass
341.06748395
Charge
0
InChI
InChI=1S/C16H19NOS2.ClH/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17;/h1-4,9-10,12-13,18H,5-8,11H2;1H
InChIKey
YAUMMUPYNHXDND-UHFFFAOYSA-N
Canonic Smiles
OC(C1CN2CCC1CC2)(c1cccs1)c1cccs1.Cl
Isomeric Smiles
C(C1CN2CCC1CC2)(c1sccc1)(c1sccc1)O.Cl
Calculated Properties
JChem
Acid pKa
12.45761
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.24563566
LogD (pH = 7.4)
2.0184393
Log P
2.943398
Molar Refractivity
84.0144
Polarizability
32.64301
Polar Surface Area
23.47
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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