Molecule

ID:118377

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-2-8-17(15,16)14-7-3-4-10-5-6-11(13)9-12(10)14/h5-6,9H,2-4,7-8,13H2,1H3
InChIKey
ISNGGYIYUZKXCU-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)N1CCCc2c1cc(N)cc2
Isomeric Smiles
S(=O)(=O)(N1c2cc(N)ccc2CCC1)CCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2342101
LogD (pH = 7.4)
1.2568158
Log P
1.2571119
Molar Refractivity
69.6453
Polarizability
27.095846
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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