Molecule

ID:115381

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-10-5-6-11(13)12(9-10)17(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
InChIKey
JGIBBWJBCPQQAE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1S(=O)(=O)N1CCCCC1)C
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)C)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
18.369936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5613903
LogD (pH = 7.4)
1.561489
Log P
1.5614903
Molar Refractivity
69.8929
Polarizability
26.992594
Polar Surface Area
63.4
Rotatable Bonds
1
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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