Molecule

ID:72036

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂S
Molecular Mass
157.19028
Exact Mass
157.01974947
Charge
0
InChI
InChI=1S/C6H7NO2S/c1-4-5(3-8)10-6(7-4)9-2/h3H,1-2H3
InChIKey
FGAIXPLELSFGEW-UHFFFAOYSA-N
Canonic Smiles
COc1nc(c(s1)C=O)C
Isomeric Smiles
n1c(sc(c1C)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1349292
LogD (pH = 7.4)
1.1349293
Log P
1.1349293
Molar Refractivity
38.1625
Polarizability
14.403904
Polar Surface Area
39.19
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
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Molecule Details
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References
Bioactivity
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