Molecule

ID:73562

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-6-14-10(9-15)11-5-4-8-18-11/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKey
NSUDSXYQBVEAOK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNC(C1)c1cccs1)OC(C)(C)C
Isomeric Smiles
N1C(c2cccs2)CN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.98411465
LogD (pH = 7.4)
2.1642103
Log P
2.2515078
Molar Refractivity
71.6166
Polarizability
28.266472
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
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References
Bioactivity
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