Molecule

ID:101180

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₂O₃S
Molecular Mass
298.40108
Exact Mass
298.13511357
Charge
0
InChI
InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-11(8-17)9-20-12/h9-10,17H,4-8H2,1-3H3
InChIKey
RDZWXODJIWMJPE-UHFFFAOYSA-N
Canonic Smiles
OCc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(scc1CO)C1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
13.873124
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4559575
LogD (pH = 7.4)
1.4559958
Log P
1.4559964
Molar Refractivity
77.4275
Polarizability
30.20938
Polar Surface Area
62.66
Rotatable Bonds
4
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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