Molecule

ID:42158

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4,6H,5,9H2,1H3
InChIKey
AJNFOBUKNGRRKH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(c1cccs1)N
Isomeric Smiles
C(C(=O)OC)C(c1sccc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6636353
LogD (pH = 7.4)
-0.009387593
Log P
0.9325528
Molar Refractivity
46.6446
Polarizability
18.663862
Polar Surface Area
52.32
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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