Molecule

ID:22505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-18(16,17)13-7-6-11(14)10-12(13)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
InChIKey
ABWKOIXHQDAFHG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N1CCCCCC1)S(=O)(=O)C
Isomeric Smiles
N1(CCCCCC1)c1cc(ccc1S(=O)(=O)C)N
Calculated Properties
JChem
Acid pKa
19.749146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3871868
LogD (pH = 7.4)
1.3876017
Log P
1.3876071
Molar Refractivity
75.9336
Polarizability
28.910473
Polar Surface Area
63.4
Rotatable Bonds
2
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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