Molecule

ID:28659

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c1-2-15-12(14)11(13-9-16)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
InChIKey
YQTZICAZVVTABT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Cc1ccccc1)N=C=S
Isomeric Smiles
C(=NC(C(=O)OCC)Cc1ccccc1)=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.275426
LogD (pH = 7.4)
3.275426
Log P
3.275426
Molar Refractivity
66.0443
Polarizability
26.017942
Polar Surface Area
38.66
Rotatable Bonds
6
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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