Molecule

ID:118425

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-2-7-17(15,16)14-6-5-10-3-4-12(13)8-11(10)9-14/h3-4,8H,2,5-7,9,13H2,1H3
InChIKey
GJIRDKCYVZWFCD-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)N1CCc2c(C1)cc(cc2)N
Isomeric Smiles
S(=O)(=O)(N1Cc2c(CC1)ccc(c2)N)CCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.86391723
LogD (pH = 7.4)
0.8788639
Log P
0.8790578
Molar Refractivity
69.8793
Polarizability
27.098986
Polar Surface Area
63.4
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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