Molecule

ID:117106

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂S
Molecular Mass
252.33264
Exact Mass
252.09324876
Charge
0
InChI
InChI=1S/C12H16N2O2S/c1-10-2-4-11(5-3-10)17(15,16)14-8-12(9-14)6-13-7-12/h2-5,13H,6-9H2,1H3
InChIKey
GOQYFDVOQJGXBA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N1CC2(C1)CNC2
Isomeric Smiles
S(=O)(=O)(N1CC2(C1)CNC2)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5316298
LogD (pH = 7.4)
-1.7683568
Log P
0.6828934
Molar Refractivity
66.4264
Polarizability
26.647982
Polar Surface Area
49.41
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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