Molecule

ID:42894

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₃S
Molecular Mass
296.3852
Exact Mass
296.11946351
Charge
0
InChI
InChI=1S/C14H20N2O3S/c1-3-19-14(18)16-8-6-15(7-9-16)11(2)13(17)12-5-4-10-20-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKey
ZZSWKOJDJUODCE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCN(CC1)C(C(=O)c1cccs1)C
Isomeric Smiles
C(=O)(c1sccc1)C(N1CCN(C(=O)OCC)CC1)C
Calculated Properties
JChem
Acid pKa
16.265905
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8881178
LogD (pH = 7.4)
1.9532535
Log P
1.9541504
Molar Refractivity
77.9671
Polarizability
30.206955
Polar Surface Area
49.85
Rotatable Bonds
5
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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