Molecule

ID:78443

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)6-8-5(2)4-11-6/h4H,3H2,1-2H3
InChIKey
YJWKNFZGGQBYGD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1scc(n1)C
Isomeric Smiles
s1c(nc(c1)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3012382
LogD (pH = 7.4)
1.3012385
Log P
1.3012385
Molar Refractivity
42.109
Polarizability
16.227451
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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