Molecule

ID:44608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₄S
Molecular Mass
300.3739
Exact Mass
300.11437813
Charge
0
InChI
InChI=1S/C13H20N2O4S/c1-19-12-2-4-13(5-3-12)20(17,18)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
InChIKey
VEWVVGUOHKZQOI-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.593096
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.49712694
LogD (pH = 7.4)
0.013383303
Log P
0.025975019
Molar Refractivity
76.8149
Polarizability
30.627184
Polar Surface Area
70.08
Rotatable Bonds
4
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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