Molecule

ID:109586

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂O₃S
Molecular Mass
258.33722
Exact Mass
258.10381345
Charge
0
InChI
InChI=1S/C11H18N2O3S/c1-3-4-7-13-10-8-9(17(12,14)15)5-6-11(10)16-2/h5-6,8,13H,3-4,7H2,1-2H3,(H2,12,14,15)
InChIKey
YZTVKHOHCWPYTD-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1cc(ccc1OC)S(=O)(=O)N
Isomeric Smiles
CCCCNc1cc(ccc1OC)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.561613
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1973103
LogD (pH = 7.4)
1.2177467
Log P
1.2182825
Molar Refractivity
68.7465
Polarizability
26.65235
Polar Surface Area
81.42
Rotatable Bonds
6
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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