Molecule

ID:26778

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-10-3-4-11(2)12(9-10)17(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
InChIKey
UNCDXZPJNCWORR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1S(=O)(=O)N1CCNCC1)C
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)C)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14410146
LogD (pH = 7.4)
1.3189524
Log P
1.5175432
Molar Refractivity
68.8471
Polarizability
27.2965
Polar Surface Area
49.41
Rotatable Bonds
1
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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