Molecule

ID:64630

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)11-4-8-6/h4H,3H2,1-2H3
InChIKey
SNOLCJGSEPTCMD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncsc1C
Isomeric Smiles
s1c(c(nc1)C(=O)OCC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8240279
LogD (pH = 7.4)
1.8240346
Log P
1.8240347
Molar Refractivity
42.7246
Polarizability
16.223803
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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