Molecule

ID:22104

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-10-9-14(8-7-13-10)11-3-5-12(6-4-11)17(2,15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKey
QLQXMRUTQDUJRB-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1)N1CC(NCC1)C)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.757675
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1265159
LogD (pH = 7.4)
-0.5304269
Log P
0.8022449
Molar Refractivity
69.6644
Polarizability
27.450727
Polar Surface Area
49.41
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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