Molecule

ID:22506

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)12-8-11(14)5-6-13(12)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3
InChIKey
CFXUFCWEYPFZRN-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1cc(N)ccc1S(=O)(=O)C
Isomeric Smiles
Nc1cc(c(cc1)S(=O)(=O)C)N1CC(CCC1)C
Calculated Properties
JChem
Acid pKa
19.749107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3076035
LogD (pH = 7.4)
1.308006
Log P
1.3080112
Molar Refractivity
75.8042
Polarizability
28.910463
Polar Surface Area
63.4
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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