Molecule

ID:75202

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃ClN₂O₂S
Molecular Mass
342.88402
Exact Mass
342.11687667
Charge
0
InChI
InChI=1S/C16H22N2O2S.ClH/c17-11-5-1-2-6-12-18-21(19,20)16-10-9-14-7-3-4-8-15(14)13-16;/h3-4,7-10,13,18H,1-2,5-6,11-12,17H2;1H
InChIKey
JLIMXHUUJSFGDV-UHFFFAOYSA-N
Canonic Smiles
NCCCCCCNS(=O)(=O)c1ccc2c(c1)cccc2.Cl
Isomeric Smiles
S(=O)(=O)(c1ccc2c(c1)cccc2)NCCCCCCN.Cl
Calculated Properties
JChem
Acid pKa
9.835322
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.56047934
LogD (pH = 7.4)
-0.09690121
Log P
1.8875738
Molar Refractivity
86.2246
Polarizability
35.700382
Polar Surface Area
72.19
Rotatable Bonds
7
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
No Data Available
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Molecule Details
References
Bioactivity
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