Molecule

ID:62892

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃S
Molecular Mass
282.35862
Exact Mass
282.10381345
Charge
0
InChI
InChI=1S/C13H18N2O3S/c14-13-4-2-10-1-3-11(9-12(10)13)19(16,17)15-5-7-18-8-6-15/h1,3,9,13H,2,4-8,14H2
InChIKey
RXBBXEVXPIYHLT-UHFFFAOYSA-N
Canonic Smiles
NC1CCc2c1cc(cc2)S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1cc2c(cc1)CCC2N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4586983
LogD (pH = 7.4)
-1.2460339
Log P
0.47812095
Molar Refractivity
73.138
Polarizability
29.193045
Polar Surface Area
72.63
Rotatable Bonds
1
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
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References
Bioactivity
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