Molecule

ID:27707

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂S₂
Molecular Mass
296.40834
Exact Mass
296.06531976
Charge
0
InChI
InChI=1S/C13H16N2O2S2/c16-19(17,15-12-4-2-1-3-5-12)13-8-6-11(7-9-13)14-10-18/h6-9,12,15H,1-5H2
InChIKey
BDUCEZUQSKMLNJ-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)NC1CCCCC1
Isomeric Smiles
S(=O)(=O)(NC1CCCCC1)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
10.037067
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6240368
LogD (pH = 7.4)
3.623162
Log P
3.6240485
Molar Refractivity
81.1897
Polarizability
31.614979
Polar Surface Area
58.53
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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