Molecule

ID:22037

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₃S
Molecular Mass
284.3745
Exact Mass
284.11946351
Charge
0
InChI
InChI=1S/C13H20N2O3S/c1-19(17,18)13-5-3-2-4-12(13)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
InChIKey
BOKCECYUMLGFQV-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccccc1S(=O)(=O)C
Isomeric Smiles
c1ccc(c(c1)S(=O)(=O)C)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593062
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.16266552
LogD (pH = 7.4)
0.074571766
Log P
0.078615785
Molar Refractivity
76.8326
Polarizability
29.928669
Polar Surface Area
60.85
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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