Molecule

ID:101179

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₃S
Molecular Mass
296.3852
Exact Mass
296.11946351
Charge
0
InChI
InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)16-6-4-10(5-7-16)12-15-11(8-17)9-20-12/h8-10H,4-7H2,1-3H3
InChIKey
XLGKMJFDRZHAEV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(scc1C=O)C1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.528916
LogD (pH = 7.4)
2.5289197
Log P
2.5289197
Molar Refractivity
77.3326
Polarizability
29.668268
Polar Surface Area
59.5
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
No Data Available
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Molecule Details
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References
Bioactivity
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