Molecule

ID:104102

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₂S
Molecular Mass
306.42308
Exact Mass
306.14019895
Charge
0
InChI
InChI=1S/C16H22N2O2S/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13,17H2
InChIKey
FVJRBJIENDRNBE-UHFFFAOYSA-N
Canonic Smiles
NCCCCCCNS(=O)(=O)c1cccc2c1cccc2
Isomeric Smiles
NCCCCCCNS(=O)(=O)c1cccc2ccccc12
Calculated Properties
JChem
Acid pKa
9.741978
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5598108
LogD (pH = 7.4)
-0.0792943
Log P
1.8492074
Molar Refractivity
86.2246
Polarizability
35.704704
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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