Molecule

ID:28581

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-3-15(4-2)18(16,17)12-7-8-13-11(10-12)6-5-9-14-13/h7-8,10,14H,3-6,9H2,1-2H3
InChIKey
AZAWSEXGTCHBKL-UHFFFAOYSA-N
Canonic Smiles
CCN(S(=O)(=O)c1ccc2c(c1)CCCN2)CC
Isomeric Smiles
S(=O)(=O)(c1cc2c(NCCC2)cc1)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6956412
LogD (pH = 7.4)
1.6974567
Log P
1.69748
Molar Refractivity
75.6109
Polarizability
28.82694
Polar Surface Area
49.41
Rotatable Bonds
3
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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