Molecule

ID:66497

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c1-14-11(13)9-4-2-3-8(7-9)10-12-5-6-15-10/h2-7H,1H3
InChIKey
YXIVASOYIRWGFB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)c1nccs1
Isomeric Smiles
C(=O)(c1cc(ccc1)c1sccn1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6598043
LogD (pH = 7.4)
2.6602798
Log P
2.6602857
Molar Refractivity
68.3933
Polarizability
22.800743
Polar Surface Area
39.19
Rotatable Bonds
3
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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