Molecule

ID:52393

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c1-12-9-3-4-10(13-2)8(5-9)6-14-7-11/h3-5H,6H2,1-2H3
InChIKey
OCDNOFXTPAVZIE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSC#N)OC
Isomeric Smiles
C(c1c(ccc(c1)OC)OC)SC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1981146
LogD (pH = 7.4)
2.1981146
Log P
2.1981146
Molar Refractivity
57.5864
Polarizability
21.993877
Polar Surface Area
42.25
Rotatable Bonds
4
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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