Molecule

ID:44437

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃S
Molecular Mass
269.35986
Exact Mass
269.10856447
Charge
0
InChI
InChI=1S/C13H19NO3S/c1-13(12(16)17-3)7-9(8-15)11(14(13)2)10-5-4-6-18-10/h4-6,9,11,15H,7-8H2,1-3H3
InChIKey
KKFUGEBPCPHMNW-UHFFFAOYSA-N
Canonic Smiles
OCC1CC(N(C1c1cccs1)C)(C)C(=O)OC
Isomeric Smiles
N1(C(CC(C1c1sccc1)CO)(C(=O)OC)C)C
Calculated Properties
JChem
Acid pKa
15.405361
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.22572774
LogD (pH = 7.4)
1.2960372
Log P
1.531539
Molar Refractivity
70.3156
Polarizability
27.76542
Polar Surface Area
49.77
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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