Molecule

ID:1820

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂S
Molecular Mass
213.2966
Exact Mass
213.08234973
Charge
0
InChI
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKey
IPRJXAGUEGOFGG-UHFFFAOYSA-N
Canonic Smiles
CCCCNS(=O)(=O)c1ccccc1
Isomeric Smiles
CCCCNS(=O)(=O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.13
LogD (pH = 5.5)
2.13
Log P
2.13
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
10.19
Polar Surface Area
46.17
Polarizability
22.66
Molar Refractivity
56.99
LOG S
-2.58
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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