Molecule

ID:51057

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h6H,2-5H2,1H3,(H2,11,12)
InChIKey
SEWZIOVTGXEYEZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCc2c(C1)sc(n2)N
Isomeric Smiles
s1c(nc2c1CC(CC2)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
16.618393
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6330976
LogD (pH = 7.4)
1.6709133
Log P
1.6714188
Molar Refractivity
58.1942
Polarizability
22.226118
Polar Surface Area
65.21
Rotatable Bonds
3
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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