Molecule

ID:44121

General Information
Structure
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-8(10-2)7(9)6-4-3-5-11-6/h3-5H,1-2H3
InChIKey
DGMGILGPRYQSOX-UHFFFAOYSA-N
Canonic Smiles
CON(C(=O)c1cccs1)C
Isomeric Smiles
C(=O)(c1sccc1)N(OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3352226
LogD (pH = 7.4)
1.3352226
Log P
1.3352226
Molar Refractivity
43.1699
Polarizability
16.276613
Polar Surface Area
29.54
Rotatable Bonds
2
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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